(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

C30H48O5 — CID 163173189

IUPAC(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
SMILESC[C@@H]([C@H](O)C(=O)[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H48O5/c1-17(23(32)24(33)25(34)27(4,5)35)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23,25,32,34-35H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,25-,28-,29+,30-/m1/s1
InChIKeyWFHRWOIAZZXVEL-KUDOFCKSSA-N
MW488.71 g/mol
LogP4.86
Rot. Bonds5

About (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

(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 (PubChem CID 163173189) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163173189
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name(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
SMILESC[C@@H]([C@H](O)C(=O)[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H48O5/c1-17(23(32)24(33)25(34)27(4,5)35)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23,25,32,34-35H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,25-,28-,29+,30-/m1/s1
InChIKeyWFHRWOIAZZXVEL-KUDOFCKSSA-N
XLogP4.86
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(5R,9R,10R,13S,14S,17S)-17-[(E,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 56953858
(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
(5R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 71722019
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 71722037
17-(5-hydroxy-4-oxopentan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 74833868
17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162854895
(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
(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-(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
(5R,9R,10R,13S,14S)-17-[(2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171319629
(5R,9S,10R,13S,14S,17R)-17-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129317107
(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91691424

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]([C@H](O)C(=O)[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (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?
The InChIKey is WFHRWOIAZZXVEL-KUDOFCKSSA-N. The full InChI is InChI=1S/C30H48O5/c1-17(23(32)24(33)25(34)27(4,5)35)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23,25,32,34-35H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,25-,28-,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.71 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163173189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).