(Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid

C29H42N2O7 — CID 87654820

IUPAC(Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid
SMILESC=C1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(N(OC3CCCN3C)/C(=C\C(=O)O)C(=O)O)C[C@]12O
InChIInChI=1S/C29H42N2O7/c1-17-14-19-20-7-8-23(32)27(20,2)11-10-21(19)28(3)12-9-18(16-29(17,28)37)31(22(26(35)36)15-25(33)34)38-24-6-5-13-30(24)4/h15,18-21,24,37H,1,5-14,16H2,2-4H3,(H,33,34)(H,35,36)/b22-15-/t18?,19-,20-,21-,24?,27-,28+,29-/m0/s1
InChIKeyLRXLHALYBITUGP-OJJMVWRWSA-N
MW530.66 g/mol
LogP3.59
Rot. Bonds6

About (Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid

(Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid (PubChem CID 87654820) has the molecular formula C29H42N2O7 and a molecular weight of 530.66 g/mol. Its IUPAC name is (Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid
PubChem CID87654820
Molecular FormulaC29H42N2O7
Molecular Weight530.66 g/mol
Exact Mass530.30
IUPAC Name(Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid
SMILESC=C1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(N(OC3CCCN3C)/C(=C\C(=O)O)C(=O)O)C[C@]12O
InChIInChI=1S/C29H42N2O7/c1-17-14-19-20-7-8-23(32)27(20,2)11-10-21(19)28(3)12-9-18(16-29(17,28)37)31(22(26(35)36)15-25(33)34)38-24-6-5-13-30(24)4/h15,18-21,24,37H,1,5-14,16H2,2-4H3,(H,33,34)(H,35,36)/b22-15-/t18?,19-,20-,21-,24?,27-,28+,29-/m0/s1
InChIKeyLRXLHALYBITUGP-OJJMVWRWSA-N
XLogP3.59
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67535468
[(3S,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-2-methylpropanoate
CID 24785371
(5S,8R,9S,10R,13R,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 140562277
(5S,8S,9R,10S,13R,14R)-10,13-dimethyl-3,6-dimethylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 118580249
[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
(3Z,5R,6E,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725209
(1R,2S,5S,7R,8S,10S,11S,15S)-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 125028098
(3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
CID 58356600
(3aS,3bR,5aS,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
CID 58356576
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67536381
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11507738

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid?
The IUPAC name of (Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid (CID 87654820) is (Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid is C=C1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(N(OC3CCCN3C)/C(=C\C(=O)O)C(=O)O)C[C@]12O.
What is the InChIKey of (Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid?
The InChIKey is LRXLHALYBITUGP-OJJMVWRWSA-N. The full InChI is InChI=1S/C29H42N2O7/c1-17-14-19-20-7-8-23(32)27(20,2)11-10-21(19)28(3)12-9-18(16-29(17,28)37)31(22(26(35)36)15-25(33)34)38-24-6-5-13-30(24)4/h15,18-21,24,37H,1,5-14,16H2,2-4H3,(H,33,34)(H,35,36)/b22-15-/t18?,19-,20-,21-,24?,27-,28+,29-/m0/s1.
What are the key properties of (Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid?
(Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid has a molecular weight of 530.66 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid is sourced from PubChem (CID 87654820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).