(Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one

C29H47NO4 — CID 70902099

IUPAC(Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one
SMILESCC(=O)/C(=C\CC(C)[C@@H](C)[C@@]1(N)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)CO
InChIInChI=1S/C29H47NO4/c1-17(6-7-20(16-31)19(3)32)18(2)29(30)13-11-24-23-9-8-21-14-22(33)15-26(34)28(21,5)25(23)10-12-27(24,29)4/h7-8,17-18,22-26,31,33-34H,6,9-16,30H2,1-5H3/b20-7-/t17?,18-,22-,23+,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyYKWYANDRPVTDBS-RBKKCYMWSA-N
MW473.70 g/mol
LogP4.15
Rot. Bonds6

About (Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one

(Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one (PubChem CID 70902099) has the molecular formula C29H47NO4 and a molecular weight of 473.70 g/mol. Its IUPAC name is (Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one.

Molecular Properties

Compound Name(Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one
PubChem CID70902099
Molecular FormulaC29H47NO4
Molecular Weight473.70 g/mol
Exact Mass473.35
IUPAC Name(Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one
SMILESCC(=O)/C(=C\CC(C)[C@@H](C)[C@@]1(N)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)CO
InChIInChI=1S/C29H47NO4/c1-17(6-7-20(16-31)19(3)32)18(2)29(30)13-11-24-23-9-8-21-14-22(33)15-26(34)28(21,5)25(23)10-12-27(24,29)4/h7-8,17-18,22-26,31,33-34H,6,9-16,30H2,1-5H3/b20-7-/t17?,18-,22-,23+,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyYKWYANDRPVTDBS-RBKKCYMWSA-N
XLogP4.15
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.70
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one with MolForge

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Related Compounds

2-hydroxy-1-[(17R)-1,3,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134610980
1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 102444971
(8S,9S,10R,13S,14S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70476265
1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone
CID 57074129
(1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 11886933
(1R,3S,8R,9S,10R,13S,14S,17S)-1,10,13,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70583854
(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 54442465
methyl 3-[(8S,9S,10R,13R,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 57178072
(1S,3R,8S,9S,10R,13R,14S,17R)-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 170325881
(1S,3R,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 135001890
17-(6-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 163110235
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 163110236

Frequently Asked Questions

What is the IUPAC name of (Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one?
The IUPAC name of (Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one (CID 70902099) is (Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one.
What is the SMILES notation for (Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one?
The canonical SMILES for (Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one is CC(=O)/C(=C\CC(C)[C@@H](C)[C@@]1(N)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)CO.
What is the InChIKey of (Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one?
The InChIKey is YKWYANDRPVTDBS-RBKKCYMWSA-N. The full InChI is InChI=1S/C29H47NO4/c1-17(6-7-20(16-31)19(3)32)18(2)29(30)13-11-24-23-9-8-21-14-22(33)15-26(34)28(21,5)25(23)10-12-27(24,29)4/h7-8,17-18,22-26,31,33-34H,6,9-16,30H2,1-5H3/b20-7-/t17?,18-,22-,23+,24+,25+,26+,27+,28+,29+/m1/s1.
What are the key properties of (Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one?
(Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one has a molecular weight of 473.70 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,7R)-7-[(1S,3R,8S,9S,10R,13S,14S,17S)-17-amino-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-6-methyloct-3-en-2-one is sourced from PubChem (CID 70902099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).