(1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one

C27H44O3 — CID 168950811

IUPAC(1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H]4OC[C@@]5(CCCC[C@]5(O)C4=O)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O3/c1-17(2)8-7-9-18(3)19-10-11-20-22-21(12-15-25(19,20)4)26-13-5-6-14-27(26,29)24(28)23(22)30-16-26/h17-23,29H,5-16H2,1-4H3/t18-,19-,20+,21+,22+,23-,25-,26+,27+/m1/s1
InChIKeyCVUKOGJCWBMHQZ-XQVPWMBYSA-N
MW416.65 g/mol
LogP5.78
Rot. Bonds5

About (1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one

(1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one (PubChem CID 168950811) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one.

Molecular Properties

Compound Name(1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one
PubChem CID168950811
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H]4OC[C@@]5(CCCC[C@]5(O)C4=O)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O3/c1-17(2)8-7-9-18(3)19-10-11-20-22-21(12-15-25(19,20)4)26-13-5-6-14-27(26,29)24(28)23(22)30-16-26/h17-23,29H,5-16H2,1-4H3/t18-,19-,20+,21+,22+,23-,25-,26+,27+/m1/s1
InChIKeyCVUKOGJCWBMHQZ-XQVPWMBYSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one with MolForge

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Related Compounds

(1R,2S,5R,6R,9S,10S,11R,13R,15S)-13,15-dihydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one
CID 168859142
(5R,8S,9S,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 124901570
(5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57160095
(8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57370943
(18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one
CID 168950806
(5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 12724566
(5R,7R,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 125030036
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
2,16-dimethyl-15-(6-methylheptan-2-yl)-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 629119
(5R,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125031863
(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one?
The IUPAC name of (1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one (CID 168950811) is (1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one.
What is the SMILES notation for (1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one?
The canonical SMILES for (1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H]4OC[C@@]5(CCCC[C@]5(O)C4=O)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one?
The InChIKey is CVUKOGJCWBMHQZ-XQVPWMBYSA-N. The full InChI is InChI=1S/C27H44O3/c1-17(2)8-7-9-18(3)19-10-11-20-22-21(12-15-25(19,20)4)26-13-5-6-14-27(26,29)24(28)23(22)30-16-26/h17-23,29H,5-16H2,1-4H3/t18-,19-,20+,21+,22+,23-,25-,26+,27+/m1/s1.
What are the key properties of (1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one?
(1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one has a molecular weight of 416.65 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,9S,10S,11R,13R)-13-hydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one is sourced from PubChem (CID 168950811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).