(8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde

C21H31NO2 — CID 174312314

IUPAC(8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=C(N)C(C=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CO
InChIInChI=1S/C21H31NO2/c1-20-10-8-17-15(16(20)5-3-14(20)12-24)4-6-18-19(22)13(11-23)7-9-21(17,18)2/h4,6,11,13-17,24H,3,5,7-10,12,22H2,1-2H3/t13?,14-,15+,16+,17+,20-,21-/m1/s1
InChIKeyCVBNKOZIFFEKBY-GMMUVFOVSA-N
MW329.48 g/mol
LogP3.44
Rot. Bonds2

About (8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde

(8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde (PubChem CID 174312314) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
PubChem CID174312314
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=C(N)C(C=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CO
InChIInChI=1S/C21H31NO2/c1-20-10-8-17-15(16(20)5-3-14(20)12-24)4-6-18-19(22)13(11-23)7-9-21(17,18)2/h4,6,11,13-17,24H,3,5,7-10,12,22H2,1-2H3/t13?,14-,15+,16+,17+,20-,21-/m1/s1
InChIKeyCVBNKOZIFFEKBY-GMMUVFOVSA-N
XLogP3.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde with MolForge

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Related Compounds

methyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 67753379
methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 54445294
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70539041
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(8S,9S,10R,13S,14S,17S)-17-(hydroxymethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14377617
2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid
CID 91239642
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
(E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide
CID 166647813
2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154122721
2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 175632081

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde (CID 174312314) is (8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde is C[C@]12CC[C@H]3[C@@H](C=CC4=C(N)C(C=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CO.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?
The InChIKey is CVBNKOZIFFEKBY-GMMUVFOVSA-N. The full InChI is InChI=1S/C21H31NO2/c1-20-10-8-17-15(16(20)5-3-14(20)12-24)4-6-18-19(22)13(11-23)7-9-21(17,18)2/h4,6,11,13-17,24H,3,5,7-10,12,22H2,1-2H3/t13?,14-,15+,16+,17+,20-,21-/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?
(8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde has a molecular weight of 329.48 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde is sourced from PubChem (CID 174312314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).