(1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol

C29H46O — CID 10740340

IUPAC(1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol
SMILESC#C[C@]1(O)C[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]5[C@@H]4C[C@@]213
InChIInChI=1S/C29H46O/c1-7-28(30)17-21-13-16-27(6)25-14-15-26(5)23(20(4)10-8-9-19(2)3)11-12-24(26)22(25)18-29(21,27)28/h1,19-25,30H,8-18H2,2-6H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29+/m1/s1
InChIKeyXRXKIDDJSKQPGJ-IYXZENIWSA-N
MW410.69 g/mol
LogP7.08
Rot. Bonds5

About (1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol

(1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol (PubChem CID 10740340) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is (1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol.

Molecular Properties

Compound Name(1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol
PubChem CID10740340
Molecular FormulaC29H46O
Molecular Weight410.69 g/mol
Exact Mass410.35
IUPAC Name(1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol
SMILESC#C[C@]1(O)C[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]5[C@@H]4C[C@@]213
InChIInChI=1S/C29H46O/c1-7-28(30)17-21-13-16-27(6)25-14-15-26(5)23(20(4)10-8-9-19(2)3)11-12-24(26)22(25)18-29(21,27)28/h1,19-25,30H,8-18H2,2-6H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29+/m1/s1
InChIKeyXRXKIDDJSKQPGJ-IYXZENIWSA-N
XLogP7.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol with MolForge

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Related Compounds

(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
(1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde
CID 10461592
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(1S,2R,5R,7R,8S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 92526652
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[(dimethylamino)methyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6-triol
CID 70636104
(1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol
CID 125030816
(3S,4S,5R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 99566110
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10993152

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol?
The IUPAC name of (1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol (CID 10740340) is (1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol.
What is the SMILES notation for (1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol?
The canonical SMILES for (1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol is C#C[C@]1(O)C[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]5[C@@H]4C[C@@]213.
What is the InChIKey of (1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol?
The InChIKey is XRXKIDDJSKQPGJ-IYXZENIWSA-N. The full InChI is InChI=1S/C29H46O/c1-7-28(30)17-21-13-16-27(6)25-14-15-26(5)23(20(4)10-8-9-19(2)3)11-12-24(26)22(25)18-29(21,27)28/h1,19-25,30H,8-18H2,2-6H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29+/m1/s1.
What are the key properties of (1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol?
(1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol has a molecular weight of 410.69 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol is sourced from PubChem (CID 10740340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).