(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H45NO3 — CID 25233402

IUPAC(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCO)cc3)C[C@@]21C
InChIInChI=1S/C34H45NO3/c1-4-18-34(38)19-17-31-29-15-11-25-22-27(37)14-16-28(25)32(29)30(23-33(31,34)2)24-9-12-26(13-10-24)35(3)20-7-5-6-8-21-36/h9-10,12-13,22,29-31,36,38H,5-8,11,14-17,19-21,23H2,1-3H3/t29-,30+,31-,33-,34-/m0/s1
InChIKeySDRSOIXGIVEZMG-FMHBTXFXSA-N
MW515.74 g/mol
LogP6.33
Rot. Bonds8

About (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 25233402) has the molecular formula C34H45NO3 and a molecular weight of 515.74 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID25233402
Molecular FormulaC34H45NO3
Molecular Weight515.74 g/mol
Exact Mass515.34
IUPAC Name(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCO)cc3)C[C@@]21C
InChIInChI=1S/C34H45NO3/c1-4-18-34(38)19-17-31-29-15-11-25-22-27(37)14-16-28(25)32(29)30(23-33(31,34)2)24-9-12-26(13-10-24)35(3)20-7-5-6-8-21-36/h9-10,12-13,22,29-31,36,38H,5-8,11,14-17,19-21,23H2,1-3H3/t29-,30+,31-,33-,34-/m0/s1
InChIKeySDRSOIXGIVEZMG-FMHBTXFXSA-N
XLogP6.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 25233402) is (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCO)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SDRSOIXGIVEZMG-FMHBTXFXSA-N. The full InChI is InChI=1S/C34H45NO3/c1-4-18-34(38)19-17-31-29-15-11-25-22-27(37)14-16-28(25)32(29)30(23-33(31,34)2)24-9-12-26(13-10-24)35(3)20-7-5-6-8-21-36/h9-10,12-13,22,29-31,36,38H,5-8,11,14-17,19-21,23H2,1-3H3/t29-,30+,31-,33-,34-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 515.74 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 25233402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).