copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate)

C54H80CuN2O8 — CID 18345862

IUPACcopper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate)
SMILESCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC(NC(CC(C)C)C(=O)[O-])[C@]4(C)C3CC[C@@]21C.CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC(NC(CC(C)C)C(=O)[O-])[C@]4(C)C3CC[C@@]21C.[Cu+2]
InChIInChI=1S/2C27H41NO4.Cu/c2*1-15(2)12-23(25(31)32)28-24-14-18(30)13-17-6-7-19-21-9-8-20(16(3)29)26(21,4)11-10-22(19)27(17,24)5;/h2*13,15,19-24,28H,6-12,14H2,1-5H3,(H,31,32);/q;;+2/p-2/t2*19?,20-,21?,22?,23?,24?,26-,27+;/m11./s1
InChIKeyKXHSZVRVUMKLAK-KQVQCSOXSA-L
MW948.79 g/mol
LogP6.91
Rot. Bonds12

About copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate)

copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate) (PubChem CID 18345862) has the molecular formula C54H80CuN2O8 and a molecular weight of 948.79 g/mol. Its IUPAC name is copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate).

Molecular Properties

Compound Namecopper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate)
PubChem CID18345862
Molecular FormulaC54H80CuN2O8
Molecular Weight948.79 g/mol
Exact Mass947.52
IUPAC Namecopper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate)
SMILESCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC(NC(CC(C)C)C(=O)[O-])[C@]4(C)C3CC[C@@]21C.CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC(NC(CC(C)C)C(=O)[O-])[C@]4(C)C3CC[C@@]21C.[Cu+2]
InChIInChI=1S/2C27H41NO4.Cu/c2*1-15(2)12-23(25(31)32)28-24-14-18(30)13-17-6-7-19-21-9-8-20(16(3)29)26(21,4)11-10-22(19)27(17,24)5;/h2*13,15,19-24,28H,6-12,14H2,1-5H3,(H,31,32);/q;;+2/p-2/t2*19?,20-,21?,22?,23?,24?,26-,27+;/m11./s1
InChIKeyKXHSZVRVUMKLAK-KQVQCSOXSA-L
XLogP6.91
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.79
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate) with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(2,5-dihydroxypyrrol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91315605
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-[4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]oxy]phenoxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrate
CID 90341450
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]oxy]-4-oxobutanoic acid
CID 174842222
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate
CID 123150728
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68720780

Frequently Asked Questions

What is the IUPAC name of copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate)?
The IUPAC name of copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate) (CID 18345862) is copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate).
What is the SMILES notation for copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate)?
The canonical SMILES for copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate) is CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC(NC(CC(C)C)C(=O)[O-])[C@]4(C)C3CC[C@@]21C.CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC(NC(CC(C)C)C(=O)[O-])[C@]4(C)C3CC[C@@]21C.[Cu+2].
What is the InChIKey of copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate)?
The InChIKey is KXHSZVRVUMKLAK-KQVQCSOXSA-L. The full InChI is InChI=1S/2C27H41NO4.Cu/c2*1-15(2)12-23(25(31)32)28-24-14-18(30)13-17-6-7-19-21-9-8-20(16(3)29)26(21,4)11-10-22(19)27(17,24)5;/h2*13,15,19-24,28H,6-12,14H2,1-5H3,(H,31,32);/q;;+2/p-2/t2*19?,20-,21?,22?,23?,24?,26-,27+;/m11./s1.
What are the key properties of copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate)?
copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate) has a molecular weight of 948.79 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]-4-methylpentanoate) is sourced from PubChem (CID 18345862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).