(2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one

C29H42O8 — CID 162820942

IUPAC(2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one
SMILESC[C@@H]1OC(=O)[C@@H](C)[C@]12C[C@H](O)[C@@](C)([C@@H]1CC[C@@]3(O)C4=CC(=O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]13C)O2
InChIInChI=1S/C29H42O8/c1-14-24(34)36-15(2)28(14)13-23(33)27(5,37-28)22-7-9-29(35)17-10-19(30)18-11-20(31)21(32)12-25(18,3)16(17)6-8-26(22,29)4/h10,14-16,18,20-23,31-33,35H,6-9,11-13H2,1-5H3/t14-,15+,16-,18-,20-,21+,22-,23+,25-,26-,27-,28-,29-/m1/s1
InChIKeyMALVRQQVUSPACI-XHGULEBFSA-N
MW518.65 g/mol
LogP2.05
Rot. Bonds1

About (2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one

(2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one (PubChem CID 162820942) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is (2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one.

Molecular Properties

Compound Name(2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one
PubChem CID162820942
Molecular FormulaC29H42O8
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name(2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one
SMILESC[C@@H]1OC(=O)[C@@H](C)[C@]12C[C@H](O)[C@@](C)([C@@H]1CC[C@@]3(O)C4=CC(=O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]13C)O2
InChIInChI=1S/C29H42O8/c1-14-24(34)36-15(2)28(14)13-23(33)27(5,37-28)22-7-9-29(35)17-10-19(30)18-11-20(31)21(32)12-25(18,3)16(17)6-8-26(22,29)4/h10,14-16,18,20-23,31-33,35H,6-9,11-13H2,1-5H3/t14-,15+,16-,18-,20-,21+,22-,23+,25-,26-,27-,28-,29-/m1/s1
InChIKeyMALVRQQVUSPACI-XHGULEBFSA-N
XLogP2.05
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one?
The IUPAC name of (2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one (CID 162820942) is (2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one.
What is the SMILES notation for (2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one?
The canonical SMILES for (2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one is C[C@@H]1OC(=O)[C@@H](C)[C@]12C[C@H](O)[C@@](C)([C@@H]1CC[C@@]3(O)C4=CC(=O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]13C)O2.
What is the InChIKey of (2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one?
The InChIKey is MALVRQQVUSPACI-XHGULEBFSA-N. The full InChI is InChI=1S/C29H42O8/c1-14-24(34)36-15(2)28(14)13-23(33)27(5,37-28)22-7-9-29(35)17-10-19(30)18-11-20(31)21(32)12-25(18,3)16(17)6-8-26(22,29)4/h10,14-16,18,20-23,31-33,35H,6-9,11-13H2,1-5H3/t14-,15+,16-,18-,20-,21+,22-,23+,25-,26-,27-,28-,29-/m1/s1.
What are the key properties of (2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one?
(2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one has a molecular weight of 518.65 g/mol, XLogP of 2.05, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S,9S)-3-hydroxy-2,6,9-trimethyl-2-[(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,7-dioxaspiro[4.4]nonan-8-one is sourced from PubChem (CID 162820942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).