[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite

C53H88O3S — CID 125029503

IUPAC[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[S@](=O)O[C@@H]5CC[C@]6(C)C(=CC[C@H]7[C@@H]8CC[C@@H]([C@H](C)CCC(C)C)[C@@]8(C)CC[C@@H]76)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C53H88O3S/c1-34(2)12-11-13-36(5)44-20-22-46-42-18-16-38-32-40(24-28-50(38,7)48(42)26-30-52(44,46)9)55-57(54)56-41-25-29-51(8)39(33-41)17-19-43-47-23-21-45(37(6)15-14-35(3)4)53(47,10)31-27-49(43)51/h16-17,34-37,40-49H,11-15,18-33H2,1-10H3/t36-,37+,40-,41+,42-,43-,44-,45-,46+,47-,48+,49-,50-,51+,52+,53+,57-/m0/s1
InChIKeyINMUGDSKVYVUPY-UWIUXRJPSA-N
MW805.35 g/mol
LogP15.03
Rot. Bonds13

About [(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite

[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite (PubChem CID 125029503) has the molecular formula C53H88O3S and a molecular weight of 805.35 g/mol. Its IUPAC name is [(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite.

Molecular Properties

Compound Name[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite
PubChem CID125029503
Molecular FormulaC53H88O3S
Molecular Weight805.35 g/mol
Exact Mass804.65
IUPAC Name[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[S@](=O)O[C@@H]5CC[C@]6(C)C(=CC[C@H]7[C@@H]8CC[C@@H]([C@H](C)CCC(C)C)[C@@]8(C)CC[C@@H]76)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C53H88O3S/c1-34(2)12-11-13-36(5)44-20-22-46-42-18-16-38-32-40(24-28-50(38,7)48(42)26-30-52(44,46)9)55-57(54)56-41-25-29-51(8)39(33-41)17-19-43-47-23-21-45(37(6)15-14-35(3)4)53(47,10)31-27-49(43)51/h16-17,34-37,40-49H,11-15,18-33H2,1-10H3/t36-,37+,40-,41+,42-,43-,44-,45-,46+,47-,48+,49-,50-,51+,52+,53+,57-/m0/s1
InChIKeyINMUGDSKVYVUPY-UWIUXRJPSA-N
XLogP15.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.35
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite with MolForge

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Related Compounds

[(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] sulfite
CID 153485415
3-[[(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]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91692095
(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 167511337
(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028670
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 174294068
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 124916490
(8S,9S,10R,13R,14S,17R)-3-ethoxy-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
CID 22808668
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735
[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] nitrite
CID 13152998
ethane;3-ethoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 145294859
(10R,13R)-3-[chloro(methyl)phosphoryl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 160702940
sodium [(3S,8R,9S,10R,13R,14R,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] sulfate
CID 126963488

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite?
The IUPAC name of [(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite (CID 125029503) is [(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite.
What is the SMILES notation for [(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite?
The canonical SMILES for [(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[S@](=O)O[C@@H]5CC[C@]6(C)C(=CC[C@H]7[C@@H]8CC[C@@H]([C@H](C)CCC(C)C)[C@@]8(C)CC[C@@H]76)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite?
The InChIKey is INMUGDSKVYVUPY-UWIUXRJPSA-N. The full InChI is InChI=1S/C53H88O3S/c1-34(2)12-11-13-36(5)44-20-22-46-42-18-16-38-32-40(24-28-50(38,7)48(42)26-30-52(44,46)9)55-57(54)56-41-25-29-51(8)39(33-41)17-19-43-47-23-21-45(37(6)15-14-35(3)4)53(47,10)31-27-49(43)51/h16-17,34-37,40-49H,11-15,18-33H2,1-10H3/t36-,37+,40-,41+,42-,43-,44-,45-,46+,47-,48+,49-,50-,51+,52+,53+,57-/m0/s1.
What are the key properties of [(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite?
[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite has a molecular weight of 805.35 g/mol, XLogP of 15.03, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfite is sourced from PubChem (CID 125029503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).