(2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol

C34H48O2 — CID 18634629

IUPAC(2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol
SMILESCC(C)C#C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OCc4ccccc4)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H48O2/c1-22(2)11-14-30(35)23(3)27-12-13-28-26-19-31(36-21-24-9-7-6-8-10-24)34-20-25(34)15-18-33(34,5)29(26)16-17-32(27,28)4/h6-10,22-23,25-31,35H,12-13,15-21H2,1-5H3/t23-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34-/m0/s1
InChIKeyOMPJBVIWAFUPFE-JEEHZOIKSA-N
MW488.76 g/mol
LogP7.50
Rot. Bonds5

About (2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol

(2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol (PubChem CID 18634629) has the molecular formula C34H48O2 and a molecular weight of 488.76 g/mol. Its IUPAC name is (2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol
PubChem CID18634629
Molecular FormulaC34H48O2
Molecular Weight488.76 g/mol
Exact Mass488.37
IUPAC Name(2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol
SMILESCC(C)C#C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OCc4ccccc4)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H48O2/c1-22(2)11-14-30(35)23(3)27-12-13-28-26-19-31(36-21-24-9-7-6-8-10-24)34-20-25(34)15-18-33(34,5)29(26)16-17-32(27,28)4/h6-10,22-23,25-31,35H,12-13,15-21H2,1-5H3/t23-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34-/m0/s1
InChIKeyOMPJBVIWAFUPFE-JEEHZOIKSA-N
XLogP7.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol with MolForge

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Related Compounds

(1R,2S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-[(2S)-oxiran-2-yl]propan-1-ol
CID 11760911
(E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol
CID 14481898
(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propan-1-ol
CID 15593576
2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine
CID 169312491
5-[(3R)-3-[(1S,2R,5R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyrimidine
CID 169312505
[5-[(1S)-1-[(1S,2R,5R,10S,11S,14S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethoxy]-3-pyridinyl]methanol
CID 169312013
[5-[1-[(1S,2R,5R,7S,10S,11S,14S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethoxy]-3-pyridinyl]methanol
CID 170306018
(1S,2R,5R,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-iodopropan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11070488
[2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol
CID 170306491
(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
(4R)-4-[(1S,2R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentanoic acid
CID 66861137
(3S)-3-[(5R,8R,10S,13S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-fluorobutan-2-ol;ethane
CID 171643123

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol?
The IUPAC name of (2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol (CID 18634629) is (2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol.
What is the SMILES notation for (2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol?
The canonical SMILES for (2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol is CC(C)C#C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OCc4ccccc4)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol?
The InChIKey is OMPJBVIWAFUPFE-JEEHZOIKSA-N. The full InChI is InChI=1S/C34H48O2/c1-22(2)11-14-30(35)23(3)27-12-13-28-26-19-31(36-21-24-9-7-6-8-10-24)34-20-25(34)15-18-33(34,5)29(26)16-17-32(27,28)4/h6-10,22-23,25-31,35H,12-13,15-21H2,1-5H3/t23-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34-/m0/s1.
What are the key properties of (2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol?
(2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol has a molecular weight of 488.76 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-2,15-dimethyl-8-phenylmethoxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methylhept-4-yn-3-ol is sourced from PubChem (CID 18634629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).