(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol

C19H29NO2 — CID 57247370

IUPAC(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
SMILESCOc1ccc2c(c1)[C@@]1(CCN(C)C)CCCC[C@@]1(O)CC2
InChIInChI=1S/C19H29NO2/c1-20(2)13-12-18-9-4-5-10-19(18,21)11-8-15-6-7-16(22-3)14-17(15)18/h6-7,14,21H,4-5,8-13H2,1-3H3/t18-,19+/m0/s1
InChIKeyYZTSLTGXONKIMK-RBUKOAKNSA-N
MW303.45 g/mol
LogP3.14
Rot. Bonds4

About (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol

(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol (PubChem CID 57247370) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol.

Molecular Properties

Compound Name(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
PubChem CID57247370
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
SMILESCOc1ccc2c(c1)[C@@]1(CCN(C)C)CCCC[C@@]1(O)CC2
InChIInChI=1S/C19H29NO2/c1-20(2)13-12-18-9-4-5-10-19(18,21)11-8-15-6-7-16(22-3)14-17(15)18/h6-7,14,21H,4-5,8-13H2,1-3H3/t18-,19+/m0/s1
InChIKeyYZTSLTGXONKIMK-RBUKOAKNSA-N
XLogP3.14
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol with MolForge

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Related Compounds

(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
CID 57099971
N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide
CID 22077265
6-methoxy-1-(methoxymethyl)-2,3-dihydroinden-1-ol
CID 79568236
[(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-hydroxy-5,6,7,8,9,10-hexahydrophenanthren-8a-yl] acetate;hydrochloride
CID 67782911
2-[(1R)-7-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]ethanol
CID 11775651
2-(7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-yl)acetic acid
CID 115057293
2-(3-aminopropyl)-7-methoxyspiro[3,4-dihydronaphthalene-1,1'-cyclopentane]-2-ol
CID 19983228
1-butyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol
CID 102290359
N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide
CID 57267021
1-cyclopentyl-6-methoxy-2,3-dihydroinden-1-ol
CID 79374780
(4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride
CID 67689250
6-methoxy-1-[(propan-2-ylamino)methyl]-2,3-dihydroinden-1-ol
CID 79368955

Frequently Asked Questions

What is the IUPAC name of (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The IUPAC name of (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol (CID 57247370) is (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol.
What is the SMILES notation for (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The canonical SMILES for (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol is COc1ccc2c(c1)[C@@]1(CCN(C)C)CCCC[C@@]1(O)CC2.
What is the InChIKey of (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The InChIKey is YZTSLTGXONKIMK-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H29NO2/c1-20(2)13-12-18-9-4-5-10-19(18,21)11-8-15-6-7-16(22-3)14-17(15)18/h6-7,14,21H,4-5,8-13H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol has a molecular weight of 303.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol is sourced from PubChem (CID 57247370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).