5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate

C39H48O5S — CID 15838169

IUPAC5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC[C@@H]2Cc3cc(OCc4ccccc4)ccc3[C@H]3CC[C@]4(C)C5(O)CCC4(CC5)[C@H]23)cc1
InChIInChI=1S/C39H48O5S/c1-28-12-15-33(16-13-28)45(41,42)44-24-8-4-7-11-30-25-31-26-32(43-27-29-9-5-3-6-10-29)14-17-34(31)35-18-19-37(2)38(36(30)35)20-22-39(37,40)23-21-38/h3,5-6,9-10,12-17,26,30,35-36,40H,4,7-8,11,18-25,27H2,1-2H3/t30-,35-,36-,37+,38?,39?/m1/s1
InChIKeyXTTLVHFCBPIXES-OWGIFPEVSA-N
MW628.88 g/mol
LogP8.52
Rot. Bonds11

About 5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate

5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate (PubChem CID 15838169) has the molecular formula C39H48O5S and a molecular weight of 628.88 g/mol. Its IUPAC name is 5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate
PubChem CID15838169
Molecular FormulaC39H48O5S
Molecular Weight628.88 g/mol
Exact Mass628.32
IUPAC Name5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC[C@@H]2Cc3cc(OCc4ccccc4)ccc3[C@H]3CC[C@]4(C)C5(O)CCC4(CC5)[C@H]23)cc1
InChIInChI=1S/C39H48O5S/c1-28-12-15-33(16-13-28)45(41,42)44-24-8-4-7-11-30-25-31-26-32(43-27-29-9-5-3-6-10-29)14-17-34(31)35-18-19-37(2)38(36(30)35)20-22-39(37,40)23-21-38/h3,5-6,9-10,12-17,26,30,35-36,40H,4,7-8,11,18-25,27H2,1-2H3/t30-,35-,36-,37+,38?,39?/m1/s1
InChIKeyXTTLVHFCBPIXES-OWGIFPEVSA-N
XLogP8.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate
CID 11411261
5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
CID 15328769
4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695
ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
CID 66624083
(8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87668825
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate
CID 66859795
diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate
CID 21018230
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid
CID 71271704
(8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66624320

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate?
The IUPAC name of 5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate (CID 15838169) is 5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC[C@@H]2Cc3cc(OCc4ccccc4)ccc3[C@H]3CC[C@]4(C)C5(O)CCC4(CC5)[C@H]23)cc1.
What is the InChIKey of 5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate?
The InChIKey is XTTLVHFCBPIXES-OWGIFPEVSA-N. The full InChI is InChI=1S/C39H48O5S/c1-28-12-15-33(16-13-28)45(41,42)44-24-8-4-7-11-30-25-31-26-32(43-27-29-9-5-3-6-10-29)14-17-34(31)35-18-19-37(2)38(36(30)35)20-22-39(37,40)23-21-38/h3,5-6,9-10,12-17,26,30,35-36,40H,4,7-8,11,18-25,27H2,1-2H3/t30-,35-,36-,37+,38?,39?/m1/s1.
What are the key properties of 5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate?
5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate has a molecular weight of 628.88 g/mol, XLogP of 8.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,11S,14S)-15-hydroxy-14-methyl-7-phenylmethoxy-3-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl]pentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15838169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).