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

C42H54O4 — CID 141054307

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

[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate (PubChem CID 141054307) has the molecular formula C42H54O4 and a molecular weight of 622.89 g/mol. Its IUPAC name is [(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

• Compound Name: [(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate
• PubChem CID: 141054307
• Molecular Formula: C42H54O4
• Molecular Weight: 622.89 g/mol
• Exact Mass: 622.40
• IUPAC Name: [(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate
• SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4CCCC(OC(=O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C42H54O4/c1-25(2)10-8-11-26(3)34-20-21-35-32-19-17-28-12-9-15-37(42(28,5)36(32)22-23-41(34,35)4)46-40(45)27-16-18-31-33(24-27)39(44)30-14-7-6-13-29(30)38(31)43/h6-7,13-14,16,18,24-26,28,32,34-37H,8-12,15,17,19-23H2,1-5H3/t26-,28+,32+,34-,35-,36-,37?,41+,42-/m0/s1
• InChIKey: NMXOSUKJUOCWJD-SSKCVVSFSA-N
• XLogP: 10.11
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.89
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate (CID 141054307) is [(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate.

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

The canonical SMILES for [(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate is CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4CCCC(OC(=O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is NMXOSUKJUOCWJD-SSKCVVSFSA-N. The full InChI is InChI=1S/C42H54O4/c1-25(2)10-8-11-26(3)34-20-21-35-32-19-17-28-12-9-15-37(42(28,5)36(32)22-23-41(34,35)4)46-40(45)27-16-18-31-33(24-27)39(44)30-14-7-6-13-29(30)38(31)43/h6-7,13-14,16,18,24-26,28,32,34-37H,8-12,15,17,19-23H2,1-5H3/t26-,28+,32+,34-,35-,36-,37?,41+,42-/m0/s1.

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

[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate has a molecular weight of 622.89 g/mol, XLogP of 10.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 141054307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).