[(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C36H53NO7 — CID 56847183

IUPAC[(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC(C/C=C(\C)C(N)=O)C(C)C1CC(OC(C)=O)[C@]2(C)C3=CCC4C(C)(C)C(OC(C)=O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C36H53NO7/c1-20(32(37)41)11-13-28(42-22(3)38)21(2)27-19-31(44-24(5)40)36(10)26-12-14-29-33(6,7)30(43-23(4)39)16-17-34(29,8)25(26)15-18-35(27,36)9/h11-12,15,21,27-31H,13-14,16-19H2,1-10H3,(H2,37,41)/b20-11+/t21?,27?,28?,29?,30?,31?,34-,35-,36+/m1/s1
InChIKeyMOWOAASRNYPYIZ-PGUPYSDWSA-N
MW611.82 g/mol
LogP6.37
Rot. Bonds8

About [(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 56847183) has the molecular formula C36H53NO7 and a molecular weight of 611.82 g/mol. Its IUPAC name is [(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID56847183
Molecular FormulaC36H53NO7
Molecular Weight611.82 g/mol
Exact Mass611.38
IUPAC Name[(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC(C/C=C(\C)C(N)=O)C(C)C1CC(OC(C)=O)[C@]2(C)C3=CCC4C(C)(C)C(OC(C)=O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C36H53NO7/c1-20(32(37)41)11-13-28(42-22(3)38)21(2)27-19-31(44-24(5)40)36(10)26-12-14-29-33(6,7)30(43-23(4)39)16-17-34(29,8)25(26)15-18-35(27,36)9/h11-12,15,21,27-31H,13-14,16-19H2,1-10H3,(H2,37,41)/b20-11+/t21?,27?,28?,29?,30?,31?,34-,35-,36+/m1/s1
InChIKeyMOWOAASRNYPYIZ-PGUPYSDWSA-N
XLogP6.37
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(E,5S,6S)-5-acetyloxy-6-[(3R,10S,13R,14R,15S)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 172753087
(Z,5S,6S)-5-acetyloxy-6-[(3R,5R,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 159210543
5-acetyloxy-6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 162994942
(E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132606946
(6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 171319279
(E,6R)-6-[(3S,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 14137629
(5S,6S)-5-acetyloxy-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 163030638
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91750704
5-acetyloxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
CID 78117432
(E)-6-[(5R,10S,13R,14R,15S,17R)-15-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 174851896
(E)-5-acetyloxy-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 131751896
[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 14167354

Frequently Asked Questions

What is the IUPAC name of [(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 56847183) is [(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC(C/C=C(\C)C(N)=O)C(C)C1CC(OC(C)=O)[C@]2(C)C3=CCC4C(C)(C)C(OC(C)=O)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of [(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is MOWOAASRNYPYIZ-PGUPYSDWSA-N. The full InChI is InChI=1S/C36H53NO7/c1-20(32(37)41)11-13-28(42-22(3)38)21(2)27-19-31(44-24(5)40)36(10)26-12-14-29-33(6,7)30(43-23(4)39)16-17-34(29,8)25(26)15-18-35(27,36)9/h11-12,15,21,27-31H,13-14,16-19H2,1-10H3,(H2,37,41)/b20-11+/t21?,27?,28?,29?,30?,31?,34-,35-,36+/m1/s1.
What are the key properties of [(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 611.82 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 56847183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).