(1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione

C27H42O4 — CID 71770101

IUPAC(1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione
SMILESCC(C)CCC[C@@]1(O)C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C27H42O4/c1-16(2)6-5-11-27(30)23-22(31-24(27)29)15-21-19-8-7-17-14-18(28)9-12-25(17,3)20(19)10-13-26(21,23)4/h16-17,19-23,30H,5-15H2,1-4H3/t17-,19+,20-,21-,22-,23-,25-,26-,27-/m0/s1
InChIKeyXMZREYGZJCBHAG-GXIXRGPUSA-N
MW430.63 g/mol
LogP5.31
Rot. Bonds4

About (1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione

(1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione (PubChem CID 71770101) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione.

Molecular Properties

Compound Name(1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione
PubChem CID71770101
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione
SMILESCC(C)CCC[C@@]1(O)C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C27H42O4/c1-16(2)6-5-11-27(30)23-22(31-24(27)29)15-21-19-8-7-17-14-18(28)9-12-25(17,3)20(19)10-13-26(21,23)4/h16-17,19-23,30H,5-15H2,1-4H3/t17-,19+,20-,21-,22-,23-,25-,26-,27-/m0/s1
InChIKeyXMZREYGZJCBHAG-GXIXRGPUSA-N
XLogP5.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione with MolForge

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Related Compounds

(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102519524
(5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 101210998
(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 155798002
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699
(8R,9R,10S,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67024951
(5R,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 86289620
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 71352285

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione?
The IUPAC name of (1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione (CID 71770101) is (1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione.
What is the SMILES notation for (1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione?
The canonical SMILES for (1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione is CC(C)CCC[C@@]1(O)C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21.
What is the InChIKey of (1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione?
The InChIKey is XMZREYGZJCBHAG-GXIXRGPUSA-N. The full InChI is InChI=1S/C27H42O4/c1-16(2)6-5-11-27(30)23-22(31-24(27)29)15-21-19-8-7-17-14-18(28)9-12-25(17,3)20(19)10-13-26(21,23)4/h16-17,19-23,30H,5-15H2,1-4H3/t17-,19+,20-,21-,22-,23-,25-,26-,27-/m0/s1.
What are the key properties of (1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione?
(1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione has a molecular weight of 430.63 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7S,8R,9S,12S,13S,18S)-7-hydroxy-9,13-dimethyl-7-(4-methylpentyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-dione is sourced from PubChem (CID 71770101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).