(1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol

C30H52O2 — CID 99576068

IUPAC(1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5OC[C@@H](O)C[C@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H52O2/c1-19(2)7-6-8-20(3)25-11-12-26-24-10-9-22-16-28-21(15-23(31)18-32-28)17-30(22,5)27(24)13-14-29(25,26)4/h19-28,31H,6-18H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27+,28-,29-,30+/m1/s1
InChIKeyHIKOFMOIGVJKRE-DVGCOUNYSA-N
MW444.74 g/mol
LogP7.48
Rot. Bonds5

About (1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol

(1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol (PubChem CID 99576068) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol.

Molecular Properties

Compound Name(1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol
PubChem CID99576068
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5OC[C@@H](O)C[C@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H52O2/c1-19(2)7-6-8-20(3)25-11-12-26-24-10-9-22-16-28-21(15-23(31)18-32-28)17-30(22,5)27(24)13-14-29(25,26)4/h19-28,31H,6-18H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27+,28-,29-,30+/m1/s1
InChIKeyHIKOFMOIGVJKRE-DVGCOUNYSA-N
XLogP7.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol with MolForge

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Related Compounds

(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
(3S,5S,8R,9S,10S,13R,14S,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-3-ol
CID 162919370
(5S,8R,9S,10S,13R,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-3-ol
CID 70575638
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-3-ol
CID 70792447
(3R,5S)-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-3-ol
CID 45044206
(2S,8R,9S,10S,13R,14S,17R)-2-amino-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-3-ol
CID 86698320
10-(hydroxymethyl)-13-methyl-17-(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 71436665
(2S,3R,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-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-3-ol
CID 23237483
(2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-amino-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-3-ol;hydrochloride
CID 68802972
(5S,8R,9S,10S,13R,14S,17R)-2,3-dibromo-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]phenanthrene
CID 11135219
(2R,3S,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]phenanthrene-2,3-diamine
CID 10408837
2-(dimethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 567087

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol?
The IUPAC name of (1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol (CID 99576068) is (1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol.
What is the SMILES notation for (1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol?
The canonical SMILES for (1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5OC[C@@H](O)C[C@H]5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol?
The InChIKey is HIKOFMOIGVJKRE-DVGCOUNYSA-N. The full InChI is InChI=1S/C30H52O2/c1-19(2)7-6-8-20(3)25-11-12-26-24-10-9-22-16-28-21(15-23(31)18-32-28)17-30(22,5)27(24)13-14-29(25,26)4/h19-28,31H,6-18H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27+,28-,29-,30+/m1/s1.
What are the key properties of (1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol?
(1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol has a molecular weight of 444.74 g/mol, XLogP of 7.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,9S,10R,13S,15R,18S,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-18-ol is sourced from PubChem (CID 99576068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).