[(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C31H47O9P — CID 89141073

IUPAC[(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCOP(=O)(COCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(C)[C@@H](O)C[C@@]21C)OCC
InChIInChI=1S/C31H47O9P/c1-8-27(35)40-31(26(34)18-37-19-41(36,38-9-2)39-10-3)20(4)15-24-23-12-11-21-16-22(32)13-14-28(21,5)30(23,7)25(33)17-29(24,31)6/h13-14,16,20,23-25,33H,8-12,15,17-19H2,1-7H3/t20-,23-,24-,25-,28-,29-,30+,31-/m0/s1
InChIKeyPMTCFVJKHZPVKC-KEOQFZQQSA-N
MW594.68 g/mol
LogP5.40
Rot. Bonds11

About [(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 89141073) has the molecular formula C31H47O9P and a molecular weight of 594.68 g/mol. Its IUPAC name is [(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID89141073
Molecular FormulaC31H47O9P
Molecular Weight594.68 g/mol
Exact Mass594.30
IUPAC Name[(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCOP(=O)(COCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(C)[C@@H](O)C[C@@]21C)OCC
InChIInChI=1S/C31H47O9P/c1-8-27(35)40-31(26(34)18-37-19-41(36,38-9-2)39-10-3)20(4)15-24-23-12-11-21-16-22(32)13-14-28(21,5)30(23,7)25(33)17-29(24,31)6/h13-14,16,20,23-25,33H,8-12,15,17-19H2,1-7H3/t20-,23-,24-,25-,28-,29-,30+,31-/m0/s1
InChIKeyPMTCFVJKHZPVKC-KEOQFZQQSA-N
XLogP5.40
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 12960907
[(9R,10S,11S,13S,16S,17R)-17-(2-carboxyoxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 131698441
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 21700
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 87063840
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 57374814
(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 23277212
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 165367270
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;propanoic acid;hydrate
CID 66592976
[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,3,3,3-pentadeuteriopropanoate
CID 75125711
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-(2-ethylsulfanylacetyl)oxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14585194

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 89141073) is [(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCOP(=O)(COCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(C)[C@@H](O)C[C@@]21C)OCC.
What is the InChIKey of [(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is PMTCFVJKHZPVKC-KEOQFZQQSA-N. The full InChI is InChI=1S/C31H47O9P/c1-8-27(35)40-31(26(34)18-37-19-41(36,38-9-2)39-10-3)20(4)15-24-23-12-11-21-16-22(32)13-14-28(21,5)30(23,7)25(33)17-29(24,31)6/h13-14,16,20,23-25,33H,8-12,15,17-19H2,1-7H3/t20-,23-,24-,25-,28-,29-,30+,31-/m0/s1.
What are the key properties of [(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
[(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 594.68 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,11S,13S,14S,16S,17R)-17-[2-(diethoxyphosphorylmethoxy)acetyl]-11-hydroxy-9,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 89141073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).