4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one

C33H47NO5 — CID 155268165

IUPAC4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CCNCCO[C@H]3CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc(=O)oc2c1
InChIInChI=1S/C33H47NO5/c1-32-13-10-23(35)19-22(32)4-6-26-27-8-9-30(33(27,2)14-11-28(26)32)38-17-16-34-15-12-21-18-31(36)39-29-20-24(37-3)5-7-25(21)29/h5,7,18,20,22-23,26-28,30,34-35H,4,6,8-17,19H2,1-3H3/t22-,23+,26-,27-,28-,30-,32-,33-/m0/s1
InChIKeyKWNVBNNALRHFGE-PTKRZYRRSA-N
MW537.74 g/mol
LogP5.72
Rot. Bonds8

About 4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one

4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one (PubChem CID 155268165) has the molecular formula C33H47NO5 and a molecular weight of 537.74 g/mol. Its IUPAC name is 4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one
PubChem CID155268165
Molecular FormulaC33H47NO5
Molecular Weight537.74 g/mol
Exact Mass537.35
IUPAC Name4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CCNCCO[C@H]3CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc(=O)oc2c1
InChIInChI=1S/C33H47NO5/c1-32-13-10-23(35)19-22(32)4-6-26-27-8-9-30(33(27,2)14-11-28(26)32)38-17-16-34-15-12-21-18-31(36)39-29-20-24(37-3)5-7-25(21)29/h5,7,18,20,22-23,26-28,30,34-35H,4,6,8-17,19H2,1-3H3/t22-,23+,26-,27-,28-,30-,32-,33-/m0/s1
InChIKeyKWNVBNNALRHFGE-PTKRZYRRSA-N
XLogP5.72
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one with MolForge

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Related Compounds

2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide
CID 155268082
N-[2-[7-(dimethylamino)-2-oxochromen-4-yl]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]acetamide
CID 155268027
2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide
CID 155268063
2-[[(5S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]acetic acid
CID 170413356
(3S,5S,8R,9S,10S,13S,14S,17R)-17-(2-tert-butylperoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 177090832
(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 162676705
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163068965
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
(3S,5S,8S,9R,10S,13S,14R,16Z)-3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897220
(3S,5S,8R,9S,10S,13S,14S,16Z)-3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 171352913
[(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 87516194
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 129383555

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one (CID 155268165) is 4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one is COc1ccc2c(CCNCCO[C@H]3CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc(=O)oc2c1.
What is the InChIKey of 4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one?
The InChIKey is KWNVBNNALRHFGE-PTKRZYRRSA-N. The full InChI is InChI=1S/C33H47NO5/c1-32-13-10-23(35)19-22(32)4-6-26-27-8-9-30(33(27,2)14-11-28(26)32)38-17-16-34-15-12-21-18-31(36)39-29-20-24(37-3)5-7-25(21)29/h5,7,18,20,22-23,26-28,30,34-35H,4,6,8-17,19H2,1-3H3/t22-,23+,26-,27-,28-,30-,32-,33-/m0/s1.
What are the key properties of 4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one?
4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one has a molecular weight of 537.74 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]ethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 155268165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).