(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

C27H44O4 — CID 168859142

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H]4OC[C@@]5(CC[C@H](O)C[C@]5(O)C4=O)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O4/c1-16(2)6-5-7-17(3)19-8-9-20-22-21(11-12-25(19,20)4)26-13-10-18(28)14-27(26,30)24(29)23(22)31-15-26/h16-23,28,30H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22+,23-,25-,26+,27+/m1/s1
InChIKeyFUKJJTPYQUUZMT-SPPJFOQZSA-N
MW432.65 g/mol
LogP4.75
Rot. Bonds5

About (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

(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 (PubChem CID 168859142) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168859142
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H]4OC[C@@]5(CC[C@H](O)C[C@]5(O)C4=O)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O4/c1-16(2)6-5-7-17(3)19-8-9-20-22-21(11-12-25(19,20)4)26-13-10-18(28)14-27(26,30)24(29)23(22)31-15-26/h16-23,28,30H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22+,23-,25-,26+,27+/m1/s1
InChIKeyFUKJJTPYQUUZMT-SPPJFOQZSA-N
XLogP4.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3R,5S,6Z,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diol
CID 99600722
(3S,5R,6E,8R,9R,10R,13R,14R,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diol
CID 125030874
(2S,5S,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-2-ol
CID 12724561
10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol
CID 4291449
(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
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(5S,10R,13S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16758021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H]4OC[C@@]5(CC[C@H](O)C[C@]5(O)C4=O)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is FUKJJTPYQUUZMT-SPPJFOQZSA-N. The full InChI is InChI=1S/C27H44O4/c1-16(2)6-5-7-17(3)19-8-9-20-22-21(11-12-25(19,20)4)26-13-10-18(28)14-27(26,30)24(29)23(22)31-15-26/h16-23,28,30H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22+,23-,25-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.65 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168859142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).