(3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H49NO2 — CID 126738567

IUPAC(3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC/C(=C/CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)[C@H](O)CC[C@]4(C)C3CC[C@@]12N)CO
InChIInChI=1S/C29H49NO2/c1-19(18-31)8-7-9-20(2)21-12-16-28(6)23-10-11-24-26(3,4)25(32)14-15-27(24,5)22(23)13-17-29(21,28)30/h8,10,20-22,24-25,31-32H,7,9,11-18,30H2,1-6H3/b19-8-/t20?,21-,22?,24?,25+,27+,28+,29+/m0/s1
InChIKeyDPGRDSJESKZRCR-AYXBJPIPSA-N
MW443.72 g/mol
LogP6.00
Rot. Bonds5

About (3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 126738567) has the molecular formula C29H49NO2 and a molecular weight of 443.72 g/mol. Its IUPAC name is (3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID126738567
Molecular FormulaC29H49NO2
Molecular Weight443.72 g/mol
Exact Mass443.38
IUPAC Name(3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC/C(=C/CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)[C@H](O)CC[C@]4(C)C3CC[C@@]12N)CO
InChIInChI=1S/C29H49NO2/c1-19(18-31)8-7-9-20(2)21-12-16-28(6)23-10-11-24-26(3,4)25(32)14-15-27(24,5)22(23)13-17-29(21,28)30/h8,10,20-22,24-25,31-32H,7,9,11-18,30H2,1-6H3/b19-8-/t20?,21-,22?,24?,25+,27+,28+,29+/m0/s1
InChIKeyDPGRDSJESKZRCR-AYXBJPIPSA-N
XLogP6.00
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162912002
(E,6S)-6-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162964136
6-[(5S,9S,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 129316910
(Z,6R)-6-[(3R,10R,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 138625361
6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-en-2-yl formate
CID 162853995
methyl (Z,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
CID 163061130
methyl 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate
CID 163061126
(17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 102059660
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10646877
(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10623093
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10718070
(E,6R)-6-[(3R,5R,9R,10R,12R,13R,14S,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132509781

Frequently Asked Questions

What is the IUPAC name of (3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 126738567) is (3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C/C(=C/CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)[C@H](O)CC[C@]4(C)C3CC[C@@]12N)CO.
What is the InChIKey of (3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is DPGRDSJESKZRCR-AYXBJPIPSA-N. The full InChI is InChI=1S/C29H49NO2/c1-19(18-31)8-7-9-20(2)21-12-16-28(6)23-10-11-24-26(3,4)25(32)14-15-27(24,5)22(23)13-17-29(21,28)30/h8,10,20-22,24-25,31-32H,7,9,11-18,30H2,1-6H3/b19-8-/t20?,21-,22?,24?,25+,27+,28+,29+/m0/s1.
What are the key properties of (3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 443.72 g/mol, XLogP of 6.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10R,13R,14R,17S)-13-amino-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 126738567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).