(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one

C23H39NO2 — CID 142351133

IUPAC(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
SMILESCC1(C)C2CC[C@]3(C)C(CC(=O)C4[C@](C)(N)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C23H39NO2/c1-19(2)15-7-10-21(4)16(20(15,3)9-8-17(19)26)13-14(25)18-22(21,5)11-12-23(18,6)24/h15-18,26H,7-13,24H2,1-6H3/t15?,16?,17-,18?,20-,21+,22+,23+/m0/s1
InChIKeyCIBHXPYLSDJWRB-CZSFHSEHSA-N
MW361.57 g/mol
LogP4.31
Rot. Bonds

About (3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one

(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one (PubChem CID 142351133) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is (3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one.

Molecular Properties

Compound Name(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
PubChem CID142351133
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
SMILESCC1(C)C2CC[C@]3(C)C(CC(=O)C4[C@](C)(N)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C23H39NO2/c1-19(2)15-7-10-21(4)16(20(15,3)9-8-17(19)26)13-14(25)18-22(21,5)11-12-23(18,6)24/h15-18,26H,7-13,24H2,1-6H3/t15?,16?,17-,18?,20-,21+,22+,23+/m0/s1
InChIKeyCIBHXPYLSDJWRB-CZSFHSEHSA-N
XLogP4.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one with MolForge

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Related Compounds

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CID 162938852
3-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 75111146
(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
CID 162857361
(3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 162930757
(2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide
CID 87104246
10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one
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(3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 24886168
[(1R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicen-4a-yl]methyl acetate
CID 24754479
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CID 162988546
(3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione
CID 170924427
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
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Frequently Asked Questions

What is the IUPAC name of (3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one?
The IUPAC name of (3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one (CID 142351133) is (3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one.
What is the SMILES notation for (3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one?
The canonical SMILES for (3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one is CC1(C)C2CC[C@]3(C)C(CC(=O)C4[C@](C)(N)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one?
The InChIKey is CIBHXPYLSDJWRB-CZSFHSEHSA-N. The full InChI is InChI=1S/C23H39NO2/c1-19(2)15-7-10-21(4)16(20(15,3)9-8-17(19)26)13-14(25)18-22(21,5)11-12-23(18,6)24/h15-18,26H,7-13,24H2,1-6H3/t15?,16?,17-,18?,20-,21+,22+,23+/m0/s1.
What are the key properties of (3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one?
(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one has a molecular weight of 361.57 g/mol, XLogP of 4.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one is sourced from PubChem (CID 142351133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).