[(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

C32H53NO4 — CID 158680010

IUPAC[(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@H](/C1=C(\CCCC(C)C)C(C)=O)[C@@H](N)C[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C32H53NO4/c1-18(2)10-9-11-22(20(4)34)28-26(37-21(5)35)17-32(8)29(28)24(33)16-27-30(6)14-13-25(36)19(3)23(30)12-15-31(27,32)7/h18-19,23-27,29,36H,9-17,33H2,1-8H3/b28-22+/t19-,23-,24-,25+,26-,27-,29-,30-,31-,32-/m0/s1
InChIKeyRZTSPDLXXGBVKS-XCFJHYJSSA-N
MW515.78 g/mol
LogP6.22
Rot. Bonds6

About [(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

[(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 158680010) has the molecular formula C32H53NO4 and a molecular weight of 515.78 g/mol. Its IUPAC name is [(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID158680010
Molecular FormulaC32H53NO4
Molecular Weight515.78 g/mol
Exact Mass515.40
IUPAC Name[(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@H](/C1=C(\CCCC(C)C)C(C)=O)[C@@H](N)C[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C32H53NO4/c1-18(2)10-9-11-22(20(4)34)28-26(37-21(5)35)17-32(8)29(28)24(33)16-27-30(6)14-13-25(36)19(3)23(30)12-15-31(27,32)7/h18-19,23-27,29,36H,9-17,33H2,1-8H3/b28-22+/t19-,23-,24-,25+,26-,27-,29-,30-,31-,32-/m0/s1
InChIKeyRZTSPDLXXGBVKS-XCFJHYJSSA-N
XLogP6.22
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 158680010) is [(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@H](/C1=C(\CCCC(C)C)C(C)=O)[C@@H](N)C[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C.
What is the InChIKey of [(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is RZTSPDLXXGBVKS-XCFJHYJSSA-N. The full InChI is InChI=1S/C32H53NO4/c1-18(2)10-9-11-22(20(4)34)28-26(37-21(5)35)17-32(8)29(28)24(33)16-27-30(6)14-13-25(36)19(3)23(30)12-15-31(27,32)7/h18-19,23-27,29,36H,9-17,33H2,1-8H3/b28-22+/t19-,23-,24-,25+,26-,27-,29-,30-,31-,32-/m0/s1.
What are the key properties of [(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
[(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 515.78 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,8S,9S,10S,12S,13R,14S,16S,17Z)-12-amino-3-hydroxy-4,8,10,14-tetramethyl-17-(7-methyl-2-oxooctan-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 158680010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).