9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one

C44H61NO3 — CID 129048810

IUPAC9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one
SMILESCC(C)CCC[C@H](C)[C@@H]1CCC2C3CC=C4C[C@H](OCCOCCNc5ccc6cccc7c6c5C(=O)C=C7)CC[C@@]4(C)C3CC[C@]21C
InChIInChI=1S/C44H61NO3/c1-29(2)8-6-9-30(3)36-16-17-37-35-15-14-33-28-34(20-22-43(33,4)38(35)21-23-44(36,37)5)48-27-26-47-25-24-45-39-18-12-31-10-7-11-32-13-19-40(46)42(39)41(31)32/h7,10-14,18-19,29-30,34-38,45H,6,8-9,15-17,20-28H2,1-5H3/t30-,34+,35?,36-,37?,38?,43+,44-/m0/s1
InChIKeyHIFMPMMIENRPQZ-SEYSGFADSA-N
MW651.98 g/mol
LogP10.90
Rot. Bonds13

About 9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one

9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one (PubChem CID 129048810) has the molecular formula C44H61NO3 and a molecular weight of 651.98 g/mol. Its IUPAC name is 9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one.

Molecular Properties

Compound Name9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one
PubChem CID129048810
Molecular FormulaC44H61NO3
Molecular Weight651.98 g/mol
Exact Mass651.47
IUPAC Name9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one
SMILESCC(C)CCC[C@H](C)[C@@H]1CCC2C3CC=C4C[C@H](OCCOCCNc5ccc6cccc7c6c5C(=O)C=C7)CC[C@@]4(C)C3CC[C@]21C
InChIInChI=1S/C44H61NO3/c1-29(2)8-6-9-30(3)36-16-17-37-35-15-14-33-28-34(20-22-43(33,4)38(35)21-23-44(36,37)5)48-27-26-47-25-24-45-39-18-12-31-10-7-11-32-13-19-40(46)42(39)41(31)32/h7,10-14,18-19,29-30,34-38,45H,6,8-9,15-17,20-28H2,1-5H3/t30-,34+,35?,36-,37?,38?,43+,44-/m0/s1
InChIKeyHIFMPMMIENRPQZ-SEYSGFADSA-N
XLogP10.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.98
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one with MolForge

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Related Compounds

N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine
CID 140936657
(3S,9S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 135251296
(3S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 122664377
(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 140936673
(3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 146397339
2-[2-[[(10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethanol
CID 146367603
(3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143516950
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735
2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate
CID 59753236
15-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylpentadecan-1-amine
CID 129026951
2-[[(3S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 148672356
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99573198

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one?
The IUPAC name of 9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one (CID 129048810) is 9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one.
What is the SMILES notation for 9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one?
The canonical SMILES for 9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one is CC(C)CCC[C@H](C)[C@@H]1CCC2C3CC=C4C[C@H](OCCOCCNc5ccc6cccc7c6c5C(=O)C=C7)CC[C@@]4(C)C3CC[C@]21C.
What is the InChIKey of 9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one?
The InChIKey is HIFMPMMIENRPQZ-SEYSGFADSA-N. The full InChI is InChI=1S/C44H61NO3/c1-29(2)8-6-9-30(3)36-16-17-37-35-15-14-33-28-34(20-22-43(33,4)38(35)21-23-44(36,37)5)48-27-26-47-25-24-45-39-18-12-31-10-7-11-32-13-19-40(46)42(39)41(31)32/h7,10-14,18-19,29-30,34-38,45H,6,8-9,15-17,20-28H2,1-5H3/t30-,34+,35?,36-,37?,38?,43+,44-/m0/s1.
What are the key properties of 9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one?
9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one has a molecular weight of 651.98 g/mol, XLogP of 10.90, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethylamino]phenalen-1-one is sourced from PubChem (CID 129048810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).