(4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide

C30H53NO6 — CID 155358851

IUPAC(4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide
SMILESC[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)CCO)C1CCC2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H53NO6/c1-18(4-9-27(36)31-17-26(35)28(37)25(34)12-15-32)22-7-8-23-21-6-5-19-16-20(33)10-13-29(19,2)24(21)11-14-30(22,23)3/h18-26,28,32-35,37H,4-17H2,1-3H3,(H,31,36)/t18-,19-,20-,21+,22?,23?,24?,25-,26+,28+,29+,30-/m1/s1
InChIKeyRNQYCPUAZHCPBR-ISPQYQTPSA-N
MW523.76 g/mol
LogP3.00
Rot. Bonds10

About (4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide

(4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide (PubChem CID 155358851) has the molecular formula C30H53NO6 and a molecular weight of 523.76 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide
PubChem CID155358851
Molecular FormulaC30H53NO6
Molecular Weight523.76 g/mol
Exact Mass523.39
IUPAC Name(4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide
SMILESC[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)CCO)C1CCC2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H53NO6/c1-18(4-9-27(36)31-17-26(35)28(37)25(34)12-15-32)22-7-8-23-21-6-5-19-16-20(33)10-13-29(19,2)24(21)11-14-30(22,23)3/h18-26,28,32-35,37H,4-17H2,1-3H3,(H,31,36)/t18-,19-,20-,21+,22?,23?,24?,25-,26+,28+,29+,30-/m1/s1
InChIKeyRNQYCPUAZHCPBR-ISPQYQTPSA-N
XLogP3.00
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 53.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide with MolForge

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Related Compounds

1-[4-(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)pentanoylamino]propane-2-sulfonic acid
CID 172517628
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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-[2-(2-hydroxyethoxy)ethyl]pentanamide
CID 102478054
2-[4-[(3R,8R,9S,10S,13R,14S,17R)-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]pentanoylamino]acetic acid
CID 10433018
(4R)-4-[(3R,10S,13R,17R)-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-(2-oxopropyl)pentanamide
CID 130209589
2-[[(4S)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 92974083
2-[[(4R)-4-[(3S,5S,8S,9R,10S,13S,14R,17S)-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]pentanoyl]amino]ethanesulfonic acid
CID 124914663
2-[[(4R)-4-[(3R,5R,10S,13R,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 71464043
Taurolithocholic acid sodium salt
CID 6331437
sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 54608445
(4R)-4-[(3S,10S,13R)-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]pentanoic acid
CID 155152908
4-[(3R,5R,9S,10S,13R)-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]pentanoic acid
CID 70834894
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-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]pentanoic acid
CID 11875910

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide?
The IUPAC name of (4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide (CID 155358851) is (4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide.
What is the SMILES notation for (4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide?
The canonical SMILES for (4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide is C[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)CCO)C1CCC2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide?
The InChIKey is RNQYCPUAZHCPBR-ISPQYQTPSA-N. The full InChI is InChI=1S/C30H53NO6/c1-18(4-9-27(36)31-17-26(35)28(37)25(34)12-15-32)22-7-8-23-21-6-5-19-16-20(33)10-13-29(19,2)24(21)11-14-30(22,23)3/h18-26,28,32-35,37H,4-17H2,1-3H3,(H,31,36)/t18-,19-,20-,21+,22?,23?,24?,25-,26+,28+,29+,30-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide?
(4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide has a molecular weight of 523.76 g/mol, XLogP of 3.00, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,8R,10S,13R)-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-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pentanamide is sourced from PubChem (CID 155358851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).