[(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate

C42H64O5S2 — CID 101130776

About [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate

[(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate (PubChem CID 101130776) has the molecular formula C42H64O5S2 and a molecular weight of 713.10 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate
• PubChem CID: 101130776
• Molecular Formula: C42H64O5S2
• Molecular Weight: 713.10 g/mol
• Exact Mass: 712.42
• IUPAC Name: [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate
• SMILES: CO[C@@H]1[C@@H](OC(=O)SC)[C@H](Sc2ccccc2)[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)O[C@H]1C
• InChI: InChI=1S/C42H64O5S2/c1-26(2)13-12-14-27(3)33-19-20-34-32-18-17-29-25-30(21-23-41(29,5)35(32)22-24-42(33,34)6)46-39-38(49-31-15-10-9-11-16-31)37(47-40(43)48-8)36(44-7)28(4)45-39/h9-11,15-17,26-28,30,32-39H,12-14,18-25H2,1-8H3/t27-,28+,30+,32+,33-,34+,35+,36+,37-,38+,39-,41+,42-/m1/s1
• InChIKey: PFUZHTNJXAFCLG-XYUYKDCISA-N
• XLogP: 11.20
• TPSA: 53.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.10
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate?

The IUPAC name of [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate (CID 101130776) is [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate.

What is the SMILES notation for [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate?

The canonical SMILES for [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate is CO[C@@H]1[C@@H](OC(=O)SC)[C@H](Sc2ccccc2)[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)O[C@H]1C.

What is the InChIKey of [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate?

The InChIKey is PFUZHTNJXAFCLG-XYUYKDCISA-N. The full InChI is InChI=1S/C42H64O5S2/c1-26(2)13-12-14-27(3)33-19-20-34-32-18-17-29-25-30(21-23-41(29,5)35(32)22-24-42(33,34)6)46-39-38(49-31-15-10-9-11-16-31)37(47-40(43)48-8)36(44-7)28(4)45-39/h9-11,15-17,26-28,30,32-39H,12-14,18-25H2,1-8H3/t27-,28+,30+,32+,33-,34+,35+,36+,37-,38+,39-,41+,42-/m1/s1.

What are the key properties of [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate?

[(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate has a molecular weight of 713.10 g/mol, XLogP of 11.20, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-2-[[(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]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-yl] methylsulfanylformate is sourced from PubChem (CID 101130776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).