(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

C29H48O3 — CID 10411226

IUPAC(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
SMILESCCC(CCC(C)[C@H]1CCC2=C3[C@H](O)[C@@H]4OC45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)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/h17-21,23,25-26,30-31H,7-16H2,1-6H3/t18?,19?,20-,21+,23-,25-,26-,27+,28+,29?/m0/s1
InChIKeyLDTVSAVVGTWARS-BWJYUYLUSA-N
MW444.70 g/mol
LogP6.27
Rot. Bonds6

About (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

(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 (PubChem CID 10411226) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10411226
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(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
SMILESCCC(CCC(C)[C@H]1CCC2=C3[C@H](O)[C@@H]4OC45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)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/h17-21,23,25-26,30-31H,7-16H2,1-6H3/t18?,19?,20-,21+,23-,25-,26-,27+,28+,29?/m0/s1
InChIKeyLDTVSAVVGTWARS-BWJYUYLUSA-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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,15R,16R)-15-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol
CID 163029069
17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 634717
[(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate
CID 15249370
(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
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
(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
(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
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
(3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 69410809
(3R,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166155048
(3R,5S,9R,10S,13S,17S)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125030030

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CCC(C)[C@H]1CCC2=C3[C@H](O)[C@@H]4OC45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C.
What is the InChIKey of (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?
The InChIKey is LDTVSAVVGTWARS-BWJYUYLUSA-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/h17-21,23,25-26,30-31H,7-16H2,1-6H3/t18?,19?,20-,21+,23-,25-,26-,27+,28+,29?/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 10411226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).