(5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

C28H42O6 — CID 172991263

IUPAC(5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC1(C)C(O)CC[C@]2(C)C3=C(C(O)C[C@@H]12)[C@]1(C)C(O)C[C@](C)([C@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O
InChIInChI=1S/C28H42O6/c1-23(2)17-12-15(29)22-21(24(17,3)10-8-18(23)31)16(30)13-26(5)25(4,14-19(32)28(22,26)7)27(6)11-9-20(33)34-27/h15,17-19,29,31-32H,8-14H2,1-7H3/t15?,17-,18?,19?,24-,25-,26+,27-,28-/m0/s1
InChIKeyGBXNNOJDDLXZKU-KOSNDBOASA-N
MW474.64 g/mol
LogP3.70
Rot. Bonds1

About (5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

(5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 172991263) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is (5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
PubChem CID172991263
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name(5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC1(C)C(O)CC[C@]2(C)C3=C(C(O)C[C@@H]12)[C@]1(C)C(O)C[C@](C)([C@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O
InChIInChI=1S/C28H42O6/c1-23(2)17-12-15(29)22-21(24(17,3)10-8-18(23)31)16(30)13-26(5)25(4,14-19(32)28(22,26)7)27(6)11-9-20(33)34-27/h15,17-19,29,31-32H,8-14H2,1-7H3/t15?,17-,18?,19?,24-,25-,26+,27-,28-/m0/s1
InChIKeyGBXNNOJDDLXZKU-KOSNDBOASA-N
XLogP3.70
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one with MolForge

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Related Compounds

(3S,5R,7S,10S,13R,14R,17S)-17-acetyl-3,7-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
CID 71453988
Spiroganocalitone B
CID 139590871
(3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
CID 134715244
3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163000220
(6S)-6-hydroxy-2-methyl-4-oxo-6-[(3S,7S,10S,13R,14R,15S,17S)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 134715149
(5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one
CID 170989083
methyl (6R)-2-methyl-4-oxo-6-[(3S,7S,10S,13R,14R,15S)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15-octahydrocyclopenta[a]phenanthren-17-yl]heptanoate
CID 139590938
4-[(3S,7S,10S,13R,14R,17S)-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]-4-hydroxypentanoic acid
CID 44596259
methyl 6-(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)-3-hydroxy-2-methyl-4-oxoheptanoate
CID 162815076
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
6-(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)-4-hydroxy-2-methylheptanoic acid
CID 162898311

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The IUPAC name of (5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 172991263) is (5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.
What is the SMILES notation for (5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The canonical SMILES for (5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is CC1(C)C(O)CC[C@]2(C)C3=C(C(O)C[C@@H]12)[C@]1(C)C(O)C[C@](C)([C@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O.
What is the InChIKey of (5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The InChIKey is GBXNNOJDDLXZKU-KOSNDBOASA-N. The full InChI is InChI=1S/C28H42O6/c1-23(2)17-12-15(29)22-21(24(17,3)10-8-18(23)31)16(30)13-26(5)25(4,14-19(32)28(22,26)7)27(6)11-9-20(33)34-27/h15,17-19,29,31-32H,8-14H2,1-7H3/t15?,17-,18?,19?,24-,25-,26+,27-,28-/m0/s1.
What are the key properties of (5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
(5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 474.64 g/mol, XLogP of 3.70, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 172991263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).