(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide

C29H35NO4 — CID 11712333

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(=O)/C=C/c3ccc(O)c(OC)c3)CC[C@@H]12
InChIInChI=1S/C29H35NO4/c1-29-15-14-22-21-9-7-20(33-2)17-19(21)6-8-23(22)24(29)10-12-27(29)30-28(32)13-5-18-4-11-25(31)26(16-18)34-3/h4-5,7,9,11,13,16-17,22-24,27,31H,6,8,10,12,14-15H2,1-3H3,(H,30,32)/b13-5+/t22-,23-,24+,27+,29+/m1/s1
InChIKeyQIJWAKCQNZWXGG-RRXVQYPFSA-N
MW461.60 g/mol
LogP5.46
Rot. Bonds5

About (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide (PubChem CID 11712333) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide
PubChem CID11712333
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(=O)/C=C/c3ccc(O)c(OC)c3)CC[C@@H]12
InChIInChI=1S/C29H35NO4/c1-29-15-14-22-21-9-7-20(33-2)17-19(21)6-8-23(22)24(29)10-12-27(29)30-28(32)13-5-18-4-11-25(31)26(16-18)34-3/h4-5,7,9,11,13,16-17,22-24,27,31H,6,8,10,12,14-15H2,1-3H3,(H,30,32)/b13-5+/t22-,23-,24+,27+,29+/m1/s1
InChIKeyQIJWAKCQNZWXGG-RRXVQYPFSA-N
XLogP5.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide with MolForge

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Related Compounds

2-[[[(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]methyl]phenol
CID 67507282
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
[(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate
CID 163070246
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617
(8R,9S,13S,14S,17S)-N-(4-chlorophenyl)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 67727065
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide (CID 11712333) is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(=O)/C=C/c3ccc(O)c(OC)c3)CC[C@@H]12.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide?
The InChIKey is QIJWAKCQNZWXGG-RRXVQYPFSA-N. The full InChI is InChI=1S/C29H35NO4/c1-29-15-14-22-21-9-7-20(33-2)17-19(21)6-8-23(22)24(29)10-12-27(29)30-28(32)13-5-18-4-11-25(31)26(16-18)34-3/h4-5,7,9,11,13,16-17,22-24,27,31H,6,8,10,12,14-15H2,1-3H3,(H,30,32)/b13-5+/t22-,23-,24+,27+,29+/m1/s1.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide?
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide has a molecular weight of 461.60 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enamide is sourced from PubChem (CID 11712333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).