(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C28H35NO2 — CID 118713661

IUPAC(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3cccc4c3CCCN4)CC[C@@H]12
InChIInChI=1S/C28H35NO2/c1-28-13-12-18-20(9-8-17-15-26(30)27(31-2)16-22(17)18)24(28)11-10-23(28)19-5-3-7-25-21(19)6-4-14-29-25/h3,5,7,15-16,18,20,23-24,29-30H,4,6,8-14H2,1-2H3/t18-,20+,23+,24-,28+/m0/s1
InChIKeyAVMDGJULAFJFTD-NFWXZDGASA-N
MW417.59 g/mol
LogP6.40
Rot. Bonds2

About (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 118713661) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID118713661
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3cccc4c3CCCN4)CC[C@@H]12
InChIInChI=1S/C28H35NO2/c1-28-13-12-18-20(9-8-17-15-26(30)27(31-2)16-22(17)18)24(28)11-10-23(28)19-5-3-7-25-21(19)6-4-14-29-25/h3,5,7,15-16,18,20,23-24,29-30H,4,6,8-14H2,1-2H3/t18-,20+,23+,24-,28+/m0/s1
InChIKeyAVMDGJULAFJFTD-NFWXZDGASA-N
XLogP6.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(1S,13R)-19-methoxy-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaen-20-ol
CID 44388422
(1S,13R)-24-ethyl-19-methoxy-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaen-20-ol
CID 44388423
(1S,13R)-24-(cyclopropylmethyl)-19-methoxy-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaen-20-ol
CID 44388424
2,3-Dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol
CID 162658719
4-[(2S,3S,4R)-8-amino-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol
CID 73355246
2-methoxy-4-[(2S,3S,4R)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]phenol
CID 73356783
3'-Hydroxy-4'-methoxynomifensine
CID 162918
4'-Hydroxy-3'-methoxynomifensine
CID 162959
4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(5-fluoro-2-methoxyphenyl)-2-methoxyphenol
CID 22633137
4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol
CID 22633152
4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2-fluorophenyl)-2-methoxyphenol
CID 22633271
4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-(2,6-difluorophenyl)-2-methoxyphenol
CID 22633281

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 118713661) is (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3cccc4c3CCCN4)CC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is AVMDGJULAFJFTD-NFWXZDGASA-N. The full InChI is InChI=1S/C28H35NO2/c1-28-13-12-18-20(9-8-17-15-26(30)27(31-2)16-22(17)18)24(28)11-10-23(28)19-5-3-7-25-21(19)6-4-14-29-25/h3,5,7,15-16,18,20,23-24,29-30H,4,6,8-14H2,1-2H3/t18-,20+,23+,24-,28+/m0/s1.
What are the key properties of (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 417.59 g/mol, XLogP of 6.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118713661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).