(8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C33H39NO5 — CID 163072642

IUPAC(8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C33H39NO5/c1-32-13-9-24-23-8-6-22(36-3)17-20(23)5-7-25(24)26(32)10-14-33(32,35)15-11-27-29-21(12-16-34(27)2)18-28-30(31(29)37-4)39-19-38-28/h6,8,17-18,24-27,35H,5,7,9-10,12-14,16,19H2,1-4H3/t24-,25+,26+,27+,32+,33+/m1/s1
InChIKeyZATVJUKEEGPYDP-LDTXDOLVSA-N
MW529.68 g/mol
LogP5.25
Rot. Bonds2

About (8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 163072642) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is (8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID163072642
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Name(8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C33H39NO5/c1-32-13-9-24-23-8-6-22(36-3)17-20(23)5-7-25(24)26(32)10-14-33(32,35)15-11-27-29-21(12-16-34(27)2)18-28-30(31(29)37-4)39-19-38-28/h6,8,17-18,24-27,35H,5,7,9-10,12-14,16,19H2,1-4H3/t24-,25+,26+,27+,32+,33+/m1/s1
InChIKeyZATVJUKEEGPYDP-LDTXDOLVSA-N
XLogP5.25
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
CID 100937382
CID 100937382
methyl 3-[(8R,9S,13S,14S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 100993843
(5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573785
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
(8R,9S,13S,14S,16R,17S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 162367345
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-17-[(E)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 167581526
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 163072642) is (8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.
What is the InChIKey of (8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is ZATVJUKEEGPYDP-LDTXDOLVSA-N. The full InChI is InChI=1S/C33H39NO5/c1-32-13-9-24-23-8-6-22(36-3)17-20(23)5-7-25(24)26(32)10-14-33(32,35)15-11-27-29-21(12-16-34(27)2)18-28-30(31(29)37-4)39-19-38-28/h6,8,17-18,24-27,35H,5,7,9-10,12-14,16,19H2,1-4H3/t24-,25+,26+,27+,32+,33+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 529.68 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 163072642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).