methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate

C31H51NO7S — CID 56929471

About methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate

methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate (PubChem CID 56929471) has the molecular formula C31H51NO7S and a molecular weight of 581.82 g/mol. Its IUPAC name is methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate
• PubChem CID: 56929471
• Molecular Formula: C31H51NO7S
• Molecular Weight: 581.82 g/mol
• Exact Mass: 581.34
• IUPAC Name: methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate
• SMILES: COC(=O)C1(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CCS(=O)(=O)CC1
• InChI: InChI=1S/C31H51NO7S/c1-19(5-8-26(35)32-31(28(36)39-4)13-15-40(37,38)16-14-31)22-6-7-23-27-24(10-12-30(22,23)3)29(2)11-9-21(33)17-20(29)18-25(27)34/h19-25,27,33-34H,5-18H2,1-4H3,(H,32,35)/t19-,20+,21-,22-,23+,24+,25+,27+,29+,30-/m1/s1
• InChIKey: OPMCNBVOJOYVSV-LXXHSLKJSA-N
• XLogP: 3.63
• TPSA: 130.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.82
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate?

The IUPAC name of methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate (CID 56929471) is methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate.

What is the SMILES notation for methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate?

The canonical SMILES for methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate is COC(=O)C1(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CCS(=O)(=O)CC1.

What is the InChIKey of methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate?

The InChIKey is OPMCNBVOJOYVSV-LXXHSLKJSA-N. The full InChI is InChI=1S/C31H51NO7S/c1-19(5-8-26(35)32-31(28(36)39-4)13-15-40(37,38)16-14-31)22-6-7-23-27-24(10-12-30(22,23)3)29(2)11-9-21(33)17-20(29)18-25(27)34/h19-25,27,33-34H,5-18H2,1-4H3,(H,32,35)/t19-,20+,21-,22-,23+,24+,25+,27+,29+,30-/m1/s1.

What are the key properties of methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate?

methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate has a molecular weight of 581.82 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 56929471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).