(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

C29H48O3 — CID 122409042

IUPAC(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
SMILESCCC(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O)C(C)C
InChIInChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28)26(32-29)25(24)31/h17-22,25-26,30-31H,7-16H2,1-6H3/t18-,19?,20+,21-,22+,25+,26+,27-,28-,29+/m1/s1
InChIKeyGMXNULASJRVJLO-NXCMGTAJSA-N
MW444.70 g/mol
LogP6.27
Rot. Bonds6

About (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

(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 (PubChem CID 122409042) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122409042
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(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
SMILESCCC(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O)C(C)C
InChIInChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28)26(32-29)25(24)31/h17-22,25-26,30-31H,7-16H2,1-6H3/t18-,19?,20+,21-,22+,25+,26+,27-,28-,29+/m1/s1
InChIKeyGMXNULASJRVJLO-NXCMGTAJSA-N
XLogP6.27
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.27
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,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 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,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
(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
(1S,2R,5S,9S,10S,15R,16R)-15-[(5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol
CID 10411226
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 73228406
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 14779501
(3S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 162938730
(10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91488975
(3S,5S,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163103978
(3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163058160
(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162931813

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O)C(C)C.
What is the InChIKey of (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?
The InChIKey is GMXNULASJRVJLO-NXCMGTAJSA-N. The full InChI is InChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28)26(32-29)25(24)31/h17-22,25-26,30-31H,7-16H2,1-6H3/t18-,19?,20+,21-,22+,25+,26+,27-,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.70 g/mol, XLogP of 6.27, 6 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,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 is sourced from PubChem (CID 122409042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).