methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate

C29H53N3O3 — CID 123522655

IUPACmethyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate
SMILESCOC(=O)CCC(C)C1CCC2C3CC(O)C4CC(NNCCN(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C29H53N3O3/c1-19(7-10-27(34)35-6)22-8-9-23-21-18-26(33)25-17-20(31-30-15-16-32(4)5)11-13-29(25,3)24(21)12-14-28(22,23)2/h19-26,30-31,33H,7-18H2,1-6H3
InChIKeyOXLMICBSAFULNS-UHFFFAOYSA-N
MW491.76 g/mol
LogP4.23
Rot. Bonds9

About methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate

methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate (PubChem CID 123522655) has the molecular formula C29H53N3O3 and a molecular weight of 491.76 g/mol. Its IUPAC name is methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate
PubChem CID123522655
Molecular FormulaC29H53N3O3
Molecular Weight491.76 g/mol
Exact Mass491.41
IUPAC Namemethyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate
SMILESCOC(=O)CCC(C)C1CCC2C3CC(O)C4CC(NNCCN(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C29H53N3O3/c1-19(7-10-27(34)35-6)22-8-9-23-21-18-26(33)25-17-20(31-30-15-16-32(4)5)11-13-29(25,3)24(21)12-14-28(22,23)2/h19-26,30-31,33H,7-18H2,1-6H3
InChIKeyOXLMICBSAFULNS-UHFFFAOYSA-N
XLogP4.23
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.76
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate with MolForge

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Related Compounds

methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11897851
methyl (4R)-4-[(3R,6S,10R,13R)-6-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158313933
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167556503
methyl 4-[(3S,5S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-(2-piperidin-1-ylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71816090
methyl (4R)-4-[(3R)-3-[2-(dimethylamino)ethylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146210112
methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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]pentanoate
CID 25216719
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methanol;methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;sulfuric acid
CID 158369223
methyl (4R)-4-[(6S,10R,13R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 134843594
methyl 4-(3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 23540045
methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58666296
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143500829
(4S)-4-[(3R,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11036620

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate?
The IUPAC name of methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate (CID 123522655) is methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate.
What is the SMILES notation for methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate?
The canonical SMILES for methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate is COC(=O)CCC(C)C1CCC2C3CC(O)C4CC(NNCCN(C)C)CCC4(C)C3CCC12C.
What is the InChIKey of methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate?
The InChIKey is OXLMICBSAFULNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N3O3/c1-19(7-10-27(34)35-6)22-8-9-23-21-18-26(33)25-17-20(31-30-15-16-32(4)5)11-13-29(25,3)24(21)12-14-28(22,23)2/h19-26,30-31,33H,7-18H2,1-6H3.
What are the key properties of methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate?
methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate has a molecular weight of 491.76 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[2-(dimethylamino)ethyl]hydrazinyl]-6-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]pentanoate is sourced from PubChem (CID 123522655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).