(4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol

C19H29NO2 — CID 11771128

IUPAC(4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
SMILESC[C@@H](O)[C@@]1(C)CC[C@@H]2c3ccc(O)cc3CC[C@H]2[C@@H]1CCN
InChIInChI=1S/C19H29NO2/c1-12(21)19(2)9-7-16-15-6-4-14(22)11-13(15)3-5-17(16)18(19)8-10-20/h4,6,11-12,16-18,21-22H,3,5,7-10,20H2,1-2H3/t12-,16-,17-,18+,19-/m1/s1
InChIKeyLLGVULJZFPGDNO-BGKSWFOJSA-N
MW303.45 g/mol
LogP3.18
Rot. Bonds3

About (4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol

(4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol (PubChem CID 11771128) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol.

Molecular Properties

Compound Name(4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
PubChem CID11771128
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
SMILESC[C@@H](O)[C@@]1(C)CC[C@@H]2c3ccc(O)cc3CC[C@H]2[C@@H]1CCN
InChIInChI=1S/C19H29NO2/c1-12(21)19(2)9-7-16-15-6-4-14(22)11-13(15)3-5-17(16)18(19)8-10-20/h4,6,11-12,16-18,21-22H,3,5,7-10,20H2,1-2H3/t12-,16-,17-,18+,19-/m1/s1
InChIKeyLLGVULJZFPGDNO-BGKSWFOJSA-N
XLogP3.18
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol with MolForge

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Related Compounds

(8S)-7,7,8-trimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 58697889
(8R,9S,13S,14S,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
17,17-dimethyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol
CID 66806140
(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 66850379
butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 143077894
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684
(8S,9S,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893682
1-(1-aminopropan-2-yl)-2,3-dihydro-1H-inden-5-ol
CID 84663504
(8R,9S,13S,14R,15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71271315

Frequently Asked Questions

What is the IUPAC name of (4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
The IUPAC name of (4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol (CID 11771128) is (4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol.
What is the SMILES notation for (4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
The canonical SMILES for (4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol is C[C@@H](O)[C@@]1(C)CC[C@@H]2c3ccc(O)cc3CC[C@H]2[C@@H]1CCN.
What is the InChIKey of (4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
The InChIKey is LLGVULJZFPGDNO-BGKSWFOJSA-N. The full InChI is InChI=1S/C19H29NO2/c1-12(21)19(2)9-7-16-15-6-4-14(22)11-13(15)3-5-17(16)18(19)8-10-20/h4,6,11-12,16-18,21-22H,3,5,7-10,20H2,1-2H3/t12-,16-,17-,18+,19-/m1/s1.
What are the key properties of (4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
(4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol has a molecular weight of 303.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol is sourced from PubChem (CID 11771128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).