(4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

C20H31NO — CID 71481619

IUPAC(4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
SMILESCC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CN)[C@@H]1CC2
InChIInChI=1S/C20H31NO/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,22H,5-9,12,21H2,1-4H3/t18-,19-,20+/m0/s1
InChIKeyMRTGCOKRELAKPS-SLFFLAALSA-N
MW301.47 g/mol
LogP4.48
Rot. Bonds2

About (4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

(4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol (PubChem CID 71481619) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol.

Molecular Properties

Compound Name(4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
PubChem CID71481619
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
SMILESCC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CN)[C@@H]1CC2
InChIInChI=1S/C20H31NO/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,22H,5-9,12,21H2,1-4H3/t18-,19-,20+/m0/s1
InChIKeyMRTGCOKRELAKPS-SLFFLAALSA-N
XLogP4.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
The IUPAC name of (4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol (CID 71481619) is (4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol.
What is the SMILES notation for (4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
The canonical SMILES for (4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol is CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CN)[C@@H]1CC2.
What is the InChIKey of (4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
The InChIKey is MRTGCOKRELAKPS-SLFFLAALSA-N. The full InChI is InChI=1S/C20H31NO/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,22H,5-9,12,21H2,1-4H3/t18-,19-,20+/m0/s1.
What are the key properties of (4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
(4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol has a molecular weight of 301.47 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol is sourced from PubChem (CID 71481619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).