(5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C33H54O5 — CID 53493970

IUPAC(5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCOC(C)(C)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@H](OC)O1
InChIInChI=1S/C33H54O5/c1-10-37-30(4,5)27(35)24-19-20(28(36-9)38-24)21-13-17-33(8)23-11-12-25-29(2,3)26(34)15-16-31(25,6)22(23)14-18-32(21,33)7/h11,20-22,24-25,27-28,35H,10,12-19H2,1-9H3/t20-,21-,22-,24+,25-,27-,28+,31+,32-,33+/m0/s1
InChIKeyIEADIJMEMLHLGI-RIOGBNSVSA-N
MW530.79 g/mol
LogP6.71
Rot. Bonds6

About (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 53493970) has the molecular formula C33H54O5 and a molecular weight of 530.79 g/mol. Its IUPAC name is (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID53493970
Molecular FormulaC33H54O5
Molecular Weight530.79 g/mol
Exact Mass530.40
IUPAC Name(5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCOC(C)(C)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@H](OC)O1
InChIInChI=1S/C33H54O5/c1-10-37-30(4,5)27(35)24-19-20(28(36-9)38-24)21-13-17-33(8)23-11-12-25-29(2,3)26(34)15-16-31(25,6)22(23)14-18-32(21,33)7/h11,20-22,24-25,27-28,35H,10,12-19H2,1-9H3/t20-,21-,22-,24+,25-,27-,28+,31+,32-,33+/m0/s1
InChIKeyIEADIJMEMLHLGI-RIOGBNSVSA-N
XLogP6.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162926702
(5S)-5-methoxy-4-[(5R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 50907174
(4S,5R)-5-methoxy-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 102263760
5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one
CID 75579031
(5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162996302
(5R,9R,10R,13S,14S,17S)-17-[(3S)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154790382
(5R,9S,10R,13S,14S,17R)-17-(4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129316600
(3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one
CID 162923953
(5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154790364
(5S,9R,10R,13S,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163000835
1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol
CID 15560454
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,3S,5S)-3,5,6-trihydroxy-6-methyl-4-oxoheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163173189

Frequently Asked Questions

What is the IUPAC name of (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 53493970) is (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CCOC(C)(C)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@H](OC)O1.
What is the InChIKey of (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IEADIJMEMLHLGI-RIOGBNSVSA-N. The full InChI is InChI=1S/C33H54O5/c1-10-37-30(4,5)27(35)24-19-20(28(36-9)38-24)21-13-17-33(8)23-11-12-25-29(2,3)26(34)15-16-31(25,6)22(23)14-18-32(21,33)7/h11,20-22,24-25,27-28,35H,10,12-19H2,1-9H3/t20-,21-,22-,24+,25-,27-,28+,31+,32-,33+/m0/s1.
What are the key properties of (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 530.79 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 53493970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).