(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide

C60H100N6O4 — CID 132941302

IUPAC(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide
SMILESC[C@H](CCCC(=O)N(C)Cc1ccc(CN(C)C(=O)CCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](N)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](N)[C@]23C)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](N)[C@]12C
InChIInChI=1S/C60H100N6O4/c1-35(43-19-21-45-55-47(31-51(63)59(43,45)5)57(3)25-23-41(67)27-39(57)29-49(55)61)11-9-13-53(69)65(7)33-37-15-17-38(18-16-37)34-66(8)54(70)14-10-12-36(2)44-20-22-46-56-48(32-52(64)60(44,46)6)58(4)26-24-42(68)28-40(58)30-50(56)62/h15-18,35-36,39-52,55-56,67-68H,9-14,19-34,61-64H2,1-8H3/t35-,36-,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51+,52+,55+,56+,57+,58+,59-,60-/m1/s1
InChIKeyIAZGZJHOHLYTBP-KMVITZGZSA-N
MW969.50 g/mol
LogP9.00
Rot. Bonds14

About (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide

(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide (PubChem CID 132941302) has the molecular formula C60H100N6O4 and a molecular weight of 969.50 g/mol. Its IUPAC name is (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide.

Molecular Properties

Compound Name(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide
PubChem CID132941302
Molecular FormulaC60H100N6O4
Molecular Weight969.50 g/mol
Exact Mass968.78
IUPAC Name(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide
SMILESC[C@H](CCCC(=O)N(C)Cc1ccc(CN(C)C(=O)CCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](N)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](N)[C@]23C)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](N)[C@]12C
InChIInChI=1S/C60H100N6O4/c1-35(43-19-21-45-55-47(31-51(63)59(43,45)5)57(3)25-23-41(67)27-39(57)29-49(55)61)11-9-13-53(69)65(7)33-37-15-17-38(18-16-37)34-66(8)54(70)14-10-12-36(2)44-20-22-46-56-48(32-52(64)60(44,46)6)58(4)26-24-42(68)28-40(58)30-50(56)62/h15-18,35-36,39-52,55-56,67-68H,9-14,19-34,61-64H2,1-8H3/t35-,36-,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51+,52+,55+,56+,57+,58+,59-,60-/m1/s1
InChIKeyIAZGZJHOHLYTBP-KMVITZGZSA-N
XLogP9.00
TPSA185.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.50
LogP ≤ 59.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide with MolForge

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Related Compounds

ethyl (5R)-5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 176548849
(5R)-5-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 57357262
ethyl (6R)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 10322223
(5R)-N-[2-[bis[2-[[(5R)-5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]amino]ethyl]amino]ethyl]-5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide
CID 101493660
(5R)-5-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 160766984
(4S)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124906683
4-[(12R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 168841990
(4R)-4-[(3R,5S,7R,8R,9R,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163059393
4-[(3R,5S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 45114537
(4R)-4-[(3R,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70824975
(2R,3R,6S)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 162827810
(2S,6R)-2-methyl-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 52931522

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide?
The IUPAC name of (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide (CID 132941302) is (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide.
What is the SMILES notation for (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide?
The canonical SMILES for (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide is C[C@H](CCCC(=O)N(C)Cc1ccc(CN(C)C(=O)CCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](N)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](N)[C@]23C)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](N)[C@]12C.
What is the InChIKey of (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide?
The InChIKey is IAZGZJHOHLYTBP-KMVITZGZSA-N. The full InChI is InChI=1S/C60H100N6O4/c1-35(43-19-21-45-55-47(31-51(63)59(43,45)5)57(3)25-23-41(67)27-39(57)29-49(55)61)11-9-13-53(69)65(7)33-37-15-17-38(18-16-37)34-66(8)54(70)14-10-12-36(2)44-20-22-46-56-48(32-52(64)60(44,46)6)58(4)26-24-42(68)28-40(58)30-50(56)62/h15-18,35-36,39-52,55-56,67-68H,9-14,19-34,61-64H2,1-8H3/t35-,36-,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51+,52+,55+,56+,57+,58+,59-,60-/m1/s1.
What are the key properties of (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide?
(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide has a molecular weight of 969.50 g/mol, XLogP of 9.00, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diamino-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoyl]-methylamino]methyl]phenyl]methyl]-N-methylhexanamide is sourced from PubChem (CID 132941302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).