bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal

C52H84OS3 — CID 158884341

About bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal

bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal (PubChem CID 158884341) has the molecular formula C52H84OS3 and a molecular weight of 821.44 g/mol. Its IUPAC name is bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal.

Molecular Properties

• Compound Name: bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal
• PubChem CID: 158884341
• Molecular Formula: C52H84OS3
• Molecular Weight: 821.44 g/mol
• Exact Mass: 820.57
• IUPAC Name: bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal
• SMILES: C.C#CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC=O)[C@@]4(C)CC[C@@H]32)C1.S=S=S
• InChI: InChI=1S/C26H40.C25H40O.CH4.S3/c1-6-7-8-19(3)22-11-12-23-21-10-9-20-17-18(2)13-15-25(20,4)24(21)14-16-26(22,23)5;1-17-11-13-24(3)19(16-17)7-8-20-22-10-9-21(18(2)6-5-15-26)25(22,4)14-12-23(20)24;;1-3-2/h1,9,18-19,21-24H,7-8,10-17H2,2-5H3;7,15,17-18,20-23H,5-6,8-14,16H2,1-4H3;1H4;/t18-,19+,21-,22+,23-,24-,25-,26+;17-,18+,20-,21+,22-,23-,24-,25+;;/m00../s1
• InChIKey: JDKROJZHSRWGJC-MNXQUOCJSA-N
• XLogP: 14.70
• TPSA: 17.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.44
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal?

The IUPAC name of bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal (CID 158884341) is bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal.

What is the SMILES notation for bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal?

The canonical SMILES for bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal is C.C#CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC=O)[C@@]4(C)CC[C@@H]32)C1.S=S=S.

What is the InChIKey of bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal?

The InChIKey is JDKROJZHSRWGJC-MNXQUOCJSA-N. The full InChI is InChI=1S/C26H40.C25H40O.CH4.S3/c1-6-7-8-19(3)22-11-12-23-21-10-9-20-17-18(2)13-15-25(20,4)24(21)14-16-26(22,23)5;1-17-11-13-24(3)19(16-17)7-8-20-22-10-9-21(18(2)6-5-15-26)25(22,4)14-12-23(20)24;;1-3-2/h1,9,18-19,21-24H,7-8,10-17H2,2-5H3;7,15,17-18,20-23H,5-6,8-14,16H2,1-4H3;1H4;/t18-,19+,21-,22+,23-,24-,25-,26+;17-,18+,20-,21+,22-,23-,24-,25+;;/m00../s1.

What are the key properties of bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal?

bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal has a molecular weight of 821.44 g/mol, XLogP of 14.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(sulfanylidene)-λ4-sulfane;(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;methane;(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]pentanal is sourced from PubChem (CID 158884341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).