[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate

C26H44O3S — CID 129286840

IUPAC[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate
SMILESC[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCOS(C)(=O)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H44O3S/c1-18-12-14-25(3)20(17-18)8-9-21-23-11-10-22(26(23,4)15-13-24(21)25)19(2)7-6-16-29-30(5,27)28/h8,18-19,21-24H,6-7,9-17H2,1-5H3/t18-,19+,21-,22+,23-,24-,25-,26+/m0/s1
InChIKeyYRMSZDRLIDZOPM-CGHWZSTFSA-N
MW436.70 g/mol
LogP6.59
Rot. Bonds6

About [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate

[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate (PubChem CID 129286840) has the molecular formula C26H44O3S and a molecular weight of 436.70 g/mol. Its IUPAC name is [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate.

Molecular Properties

Compound Name[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate
PubChem CID129286840
Molecular FormulaC26H44O3S
Molecular Weight436.70 g/mol
Exact Mass436.30
IUPAC Name[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate
SMILESC[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCOS(C)(=O)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H44O3S/c1-18-12-14-25(3)20(17-18)8-9-21-23-11-10-22(26(23,4)15-13-24(21)25)19(2)7-6-16-29-30(5,27)28/h8,18-19,21-24H,6-7,9-17H2,1-5H3/t18-,19+,21-,22+,23-,24-,25-,26+/m0/s1
InChIKeyYRMSZDRLIDZOPM-CGHWZSTFSA-N
XLogP6.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate with MolForge

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Related Compounds

8-[[(3S,8S,9S,10R,13R,14S,17R)-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]phenanthren-3-yl]oxy]octyl methanesulfonate
CID 58434801
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3S,8R,14S)-3,10,13-trimethyl-17-[(2R)-17-methyloctadecan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90814634
acetylene;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142023257
2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate
CID 59753236
ethane;molecular hydrogen;(8S,10R,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028676
(3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
CID 118133598
[(3R,8R,14S)-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]phenanthren-3-yl] methanesulfonate
CID 89058785
(3S,10R,13R,17R)-3,10,13-trimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59891595
8,12,15-trimethyl-7-(6-methylheptan-2-yl)tetracyclo[9.8.0.02,8.012,17]nonadec-17-ene
CID 143562519
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-hex-5-yn-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 147873791

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate?
The IUPAC name of [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate (CID 129286840) is [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate.
What is the SMILES notation for [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate?
The canonical SMILES for [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate is C[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCOS(C)(=O)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate?
The InChIKey is YRMSZDRLIDZOPM-CGHWZSTFSA-N. The full InChI is InChI=1S/C26H44O3S/c1-18-12-14-25(3)20(17-18)8-9-21-23-11-10-22(26(23,4)15-13-24(21)25)19(2)7-6-16-29-30(5,27)28/h8,18-19,21-24H,6-7,9-17H2,1-5H3/t18-,19+,21-,22+,23-,24-,25-,26+/m0/s1.
What are the key properties of [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate?
[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate has a molecular weight of 436.70 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate is sourced from PubChem (CID 129286840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).