17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

C34H53NO4 — CID 3663721

IUPAC17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC12CCC(O)CC1=CC=C1C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H53NO4/c1-31-8-5-26(37)14-25(31)3-4-28-29(31)6-9-32(2)30(28)7-10-34(32,39)21-35(18-27(38)19-36)20-33-15-22-11-23(16-33)13-24(12-22)17-33/h3-4,22-24,26-27,29-30,36-39H,5-21H2,1-2H3
InChIKeyDAXZHSYKSGVDPP-UHFFFAOYSA-N
MW539.80 g/mol
LogP4.83
Rot. Bonds7

About 17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 3663721) has the molecular formula C34H53NO4 and a molecular weight of 539.80 g/mol. Its IUPAC name is 17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID3663721
Molecular FormulaC34H53NO4
Molecular Weight539.80 g/mol
Exact Mass539.40
IUPAC Name17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC12CCC(O)CC1=CC=C1C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H53NO4/c1-31-8-5-26(37)14-25(31)3-4-28-29(31)6-9-32(2)30(28)7-10-34(32,39)21-35(18-27(38)19-36)20-33-15-22-11-23(16-33)13-24(12-22)17-33/h3-4,22-24,26-27,29-30,36-39H,5-21H2,1-2H3
InChIKeyDAXZHSYKSGVDPP-UHFFFAOYSA-N
XLogP4.83
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.80
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6724993
(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6724980
(3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25208164
1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-(3-methoxypropyl)-3-propan-2-ylurea
CID 6724897
N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide
CID 6724888
1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea
CID 6724923
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate
CID 6724893
1-[(3S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
CID 69038825
N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide
CID 6724926
naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate
CID 6724892
ethyl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 6724995
(5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate
CID 3272508

Frequently Asked Questions

What is the IUPAC name of 17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of 17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 3663721) is 17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for 17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for 17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is CC12CCC(O)CC1=CC=C1C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is DAXZHSYKSGVDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53NO4/c1-31-8-5-26(37)14-25(31)3-4-28-29(31)6-9-32(2)30(28)7-10-34(32,39)21-35(18-27(38)19-36)20-33-15-22-11-23(16-33)13-24(12-22)17-33/h3-4,22-24,26-27,29-30,36-39H,5-21H2,1-2H3.
What are the key properties of 17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 539.80 g/mol, XLogP of 4.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 3663721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).