(6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol

C43H66O9S — CID 18652390

IUPAC(6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol
SMILESCOCO[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)C(CC(O)C(C)(C)OC5CCCCO5)S(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OCOC)C1
InChIInChI=1S/C43H66O9S/c1-28-12-15-32(16-13-28)53(45,46)37(25-38(44)41(3,4)52-40-11-9-10-22-49-40)29(2)34-18-19-35-33-17-14-30-23-31(50-26-47-7)24-39(51-27-48-8)43(30,6)36(33)20-21-42(34,35)5/h12-17,29,31,34-40,44H,9-11,18-27H2,1-8H3/t29-,31+,34+,35-,36-,37?,38?,39-,40?,42+,43-/m0/s1
InChIKeyOIUWELNEDLEWBS-HRSYNMSHSA-N
MW759.06 g/mol
LogP7.93
Rot. Bonds15

About (6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol

(6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol (PubChem CID 18652390) has the molecular formula C43H66O9S and a molecular weight of 759.06 g/mol. Its IUPAC name is (6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol.

Molecular Properties

Compound Name(6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol
PubChem CID18652390
Molecular FormulaC43H66O9S
Molecular Weight759.06 g/mol
Exact Mass758.44
IUPAC Name(6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol
SMILESCOCO[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)C(CC(O)C(C)(C)OC5CCCCO5)S(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OCOC)C1
InChIInChI=1S/C43H66O9S/c1-28-12-15-32(16-13-28)53(45,46)37(25-38(44)41(3,4)52-40-11-9-10-22-49-40)29(2)34-18-19-35-33-17-14-30-23-31(50-26-47-7)24-39(51-27-48-8)43(30,6)36(33)20-21-42(34,35)5/h12-17,29,31,34-40,44H,9-11,18-27H2,1-8H3/t29-,31+,34+,35-,36-,37?,38?,39-,40?,42+,43-/m0/s1
InChIKeyOIUWELNEDLEWBS-HRSYNMSHSA-N
XLogP7.93
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.06
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol?
The IUPAC name of (6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol (CID 18652390) is (6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol.
What is the SMILES notation for (6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol?
The canonical SMILES for (6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol is COCO[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)C(CC(O)C(C)(C)OC5CCCCO5)S(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OCOC)C1.
What is the InChIKey of (6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol?
The InChIKey is OIUWELNEDLEWBS-HRSYNMSHSA-N. The full InChI is InChI=1S/C43H66O9S/c1-28-12-15-32(16-13-28)53(45,46)37(25-38(44)41(3,4)52-40-11-9-10-22-49-40)29(2)34-18-19-35-33-17-14-30-23-31(50-26-47-7)24-39(51-27-48-8)43(30,6)36(33)20-21-42(34,35)5/h12-17,29,31,34-40,44H,9-11,18-27H2,1-8H3/t29-,31+,34+,35-,36-,37?,38?,39-,40?,42+,43-/m0/s1.
What are the key properties of (6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol?
(6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol has a molecular weight of 759.06 g/mol, XLogP of 7.93, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-(4-methylphenyl)sulfonyl-2-(oxan-2-yloxy)heptan-3-ol is sourced from PubChem (CID 18652390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).