(1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one

C21H32O2 — CID 166648861

IUPAC(1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one
SMILESCC(C)[C@]12CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31O2
InChIInChI=1S/C21H32O2/c1-13(2)20-10-8-18-16-5-4-14-12-15(22)6-9-19(14,3)17(16)7-11-21(18,20)23-20/h13-14,16-18H,4-12H2,1-3H3/t14-,16+,17-,18-,19-,20+,21+/m0/s1
InChIKeyRNTOJXQWAXIAKC-GXLOBQEZSA-N
MW316.49 g/mol
LogP4.76
Rot. Bonds1

About (1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one

(1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one (PubChem CID 166648861) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one.

Molecular Properties

Compound Name(1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one
PubChem CID166648861
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one
SMILESCC(C)[C@]12CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31O2
InChIInChI=1S/C21H32O2/c1-13(2)20-10-8-18-16-5-4-14-12-15(22)6-9-19(14,3)17(16)7-11-21(18,20)23-20/h13-14,16-18H,4-12H2,1-3H3/t14-,16+,17-,18-,19-,20+,21+/m0/s1
InChIKeyRNTOJXQWAXIAKC-GXLOBQEZSA-N
XLogP4.76
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one with MolForge

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Related Compounds

(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
(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
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
(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
(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
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(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
(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
(8R,9R,10S,13R,14S)-17-[(2R)-butan-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 118905300
(5S,8R,9S,10S,13R,14S,17R)-17-butan-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 70537404
(4aS,7R,8aS)-4a,7-dimethyl-7-propan-2-yl-8-propyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-one;methane;methanol
CID 156740871

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one?
The IUPAC name of (1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one (CID 166648861) is (1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one.
What is the SMILES notation for (1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one?
The canonical SMILES for (1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one is CC(C)[C@]12CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31O2.
What is the InChIKey of (1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one?
The InChIKey is RNTOJXQWAXIAKC-GXLOBQEZSA-N. The full InChI is InChI=1S/C21H32O2/c1-13(2)20-10-8-18-16-5-4-14-12-15(22)6-9-19(14,3)17(16)7-11-21(18,20)23-20/h13-14,16-18H,4-12H2,1-3H3/t14-,16+,17-,18-,19-,20+,21+/m0/s1.
What are the key properties of (1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one?
(1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one has a molecular weight of 316.49 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,7R,10S,11S,16S)-11-methyl-5-propan-2-yl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-14-one is sourced from PubChem (CID 166648861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).