methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C30H46O6 — CID 102166889

IUPACmethyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES[2H][C@]1(O)C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)CC[C@H]([C@H](C)CCC(=O)OC)[C@@]1(C)CC2=O
InChIInChI=1S/C30H46O6/c1-17(9-10-24(34)35-8)19-11-14-29(6)26-20(32)15-22-27(3,4)23(36-18(2)31)12-13-28(22,5)25(26)21(33)16-30(19,29)7/h17,19-20,22-23,32H,9-16H2,1-8H3/t17-,19-,20+,22+,23+,28+,29+,30-/m1/s1/i20D
InChIKeyOREJRYCWEOYMAY-DMJGJIIRSA-N
MW503.70 g/mol
LogP5.41
Rot. Bonds5

About methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 102166889) has the molecular formula C30H46O6 and a molecular weight of 503.70 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID102166889
Molecular FormulaC30H46O6
Molecular Weight503.70 g/mol
Exact Mass503.34
IUPAC Namemethyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES[2H][C@]1(O)C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)CC[C@H]([C@H](C)CCC(=O)OC)[C@@]1(C)CC2=O
InChIInChI=1S/C30H46O6/c1-17(9-10-24(34)35-8)19-11-14-29(6)26-20(32)15-22-27(3,4)23(36-18(2)31)12-13-28(22,5)25(26)21(33)16-30(19,29)7/h17,19-20,22-23,32H,9-16H2,1-8H3/t17-,19-,20+,22+,23+,28+,29+,30-/m1/s1/i20D
InChIKeyOREJRYCWEOYMAY-DMJGJIIRSA-N
XLogP5.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.70
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

(4S)-4-[(3R,5S,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125124866
methyl (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14506437
methyl 4-[(3R,6R,7R,11S,14S,16R)-14-acetyloxy-3,7,11,15,15-pentamethyl-2-oxo-6-tetracyclo[8.7.0.03,7.011,16]heptadec-1(10)-enyl]pentanoate
CID 102230587
methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71718315
methyl 4-[(5R,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 154791018
methyl (5R)-5-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089619
(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
CID 90670060
4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
CID 162893155
methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate
CID 71663585
butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 76535390
[(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22297013
4-[(10S,13R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42648513

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 102166889) is methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is [2H][C@]1(O)C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)CC[C@H]([C@H](C)CCC(=O)OC)[C@@]1(C)CC2=O.
What is the InChIKey of methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is OREJRYCWEOYMAY-DMJGJIIRSA-N. The full InChI is InChI=1S/C30H46O6/c1-17(9-10-24(34)35-8)19-11-14-29(6)26-20(32)15-22-27(3,4)23(36-18(2)31)12-13-28(22,5)25(26)21(33)16-30(19,29)7/h17,19-20,22-23,32H,9-16H2,1-8H3/t17-,19-,20+,22+,23+,28+,29+,30-/m1/s1/i20D.
What are the key properties of methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 503.70 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 102166889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).