(2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol

C27H44O3 — CID 162901071

IUPAC(2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O
InChIInChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-20,23-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,20?,23+,24+,25-,26-,27+/m1/s1
InChIKeyQMFIFYLGOHEASU-FXDPDBTFSA-N
MW416.65 g/mol
LogP5.63
Rot. Bonds5

About (2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol

(2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol (PubChem CID 162901071) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol.

Molecular Properties

Compound Name(2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
PubChem CID162901071
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O
InChIInChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-20,23-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,20?,23+,24+,25-,26-,27+/m1/s1
InChIKeyQMFIFYLGOHEASU-FXDPDBTFSA-N
XLogP5.63
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol with MolForge

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Related Compounds

2,16-dimethyl-15-[5-(2-methylcyclopropyl)hexan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 163013344
(2R,5S,7R,9S,10S,16R)-2,16-dimethyl-15-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 22833130
(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 122409042
(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 14841774
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
(2S,5S,6R,8S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.02,8.06,8.012,16]octadec-1(11)-en-5-ol
CID 59896394
(3S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6400602
(3R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 56625046
[(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163086018
(3R,4R,5R,10S,13R,14S,17S)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162985836
4-ethylidene-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 72511490

Frequently Asked Questions

What is the IUPAC name of (2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol?
The IUPAC name of (2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol (CID 162901071) is (2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol.
What is the SMILES notation for (2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol?
The canonical SMILES for (2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol is CC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O.
What is the InChIKey of (2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol?
The InChIKey is QMFIFYLGOHEASU-FXDPDBTFSA-N. The full InChI is InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-20,23-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,20?,23+,24+,25-,26-,27+/m1/s1.
What are the key properties of (2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol?
(2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol has a molecular weight of 416.65 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol is sourced from PubChem (CID 162901071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).