(2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

C24H39O4P — CID 146651703

IUPAC(2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)C([C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OP)C[C@@H]12
InChIInChI=1S/C24H39O4P/c1-5-15-19-12-14(28-29)8-10-24(19,4)18-9-11-23(3)16(13(2)22(26)27)6-7-17(23)20(18)21(15)25/h13-20H,5-12,29H2,1-4H3,(H,26,27)/t13-,14+,15+,16?,17-,18-,19-,20-,23+,24+/m0/s1
InChIKeyWBZOSGMTLZWMTM-FBUSJZOPSA-N
MW422.55 g/mol
LogP5.36
Rot. Bonds4

About (2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

(2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 146651703) has the molecular formula C24H39O4P and a molecular weight of 422.55 g/mol. Its IUPAC name is (2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID146651703
Molecular FormulaC24H39O4P
Molecular Weight422.55 g/mol
Exact Mass422.26
IUPAC Name(2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)C([C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OP)C[C@@H]12
InChIInChI=1S/C24H39O4P/c1-5-15-19-12-14(28-29)8-10-24(19,4)18-9-11-23(3)16(13(2)22(26)27)6-7-17(23)20(18)21(15)25/h13-20H,5-12,29H2,1-4H3,(H,26,27)/t13-,14+,15+,16?,17-,18-,19-,20-,23+,24+/m0/s1
InChIKeyWBZOSGMTLZWMTM-FBUSJZOPSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid with MolForge

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Related Compounds

(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 153251653
(3R)-3-[(3R,6R,10S,13R,17R)-3-acetyloxy-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 129125280
methyl (2S)-2-[(3R,5S,6S,8S,9S,10S,13S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 140925255
(3R)-3-[(3R,6R,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 163478405
(4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130433230
methyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155316557
ethyl (4R)-4-[(3R,10S,13R)-3-acetyloxy-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 139366122
(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-7-oxo-3-phenylmethoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 141497891
(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 156896884
(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 90295437
methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
(3R,5S,6R,10S,13R,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 118439709

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid (CID 146651703) is (2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid is CC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)C([C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OP)C[C@@H]12.
What is the InChIKey of (2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The InChIKey is WBZOSGMTLZWMTM-FBUSJZOPSA-N. The full InChI is InChI=1S/C24H39O4P/c1-5-15-19-12-14(28-29)8-10-24(19,4)18-9-11-23(3)16(13(2)22(26)27)6-7-17(23)20(18)21(15)25/h13-20H,5-12,29H2,1-4H3,(H,26,27)/t13-,14+,15+,16?,17-,18-,19-,20-,23+,24+/m0/s1.
What are the key properties of (2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
(2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 422.55 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 146651703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).