[(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane

C36H55N3O5 — CID 145274203

IUPAC[(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane
SMILESC=C(CNC(=O)OC1/C=C\CCCCC1)N/N=C1\C=CC2(C)C(=C1)CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12.CCC
InChIInChI=1S/C33H47N3O5.C3H8/c1-21(19-34-31(40)41-24-9-7-5-4-6-8-10-24)35-36-23-15-16-32(2)22(17-23)11-12-25-26-13-14-27(29(39)20-37)33(26,3)18-28(38)30(25)32;1-3-2/h7,9,15-17,24-28,30,35,37-38H,1,4-6,8,10-14,18-20H2,2-3H3,(H,34,40);3H2,1-2H3/b9-7-,36-23+;
InChIKeyKFULUBXTNFZYHQ-VQBRERHGSA-N
MW609.85 g/mol
LogP6.36
Rot. Bonds7

About [(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane

[(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane (PubChem CID 145274203) has the molecular formula C36H55N3O5 and a molecular weight of 609.85 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane.

Molecular Properties

Compound Name[(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane
PubChem CID145274203
Molecular FormulaC36H55N3O5
Molecular Weight609.85 g/mol
Exact Mass609.41
IUPAC Name[(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane
SMILESC=C(CNC(=O)OC1/C=C\CCCCC1)N/N=C1\C=CC2(C)C(=C1)CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12.CCC
InChIInChI=1S/C33H47N3O5.C3H8/c1-21(19-34-31(40)41-24-9-7-5-4-6-8-10-24)35-36-23-15-16-32(2)22(17-23)11-12-25-26-13-14-27(29(39)20-37)33(26,3)18-28(38)30(25)32;1-3-2/h7,9,15-17,24-28,30,35,37-38H,1,4-6,8,10-14,18-20H2,2-3H3,(H,34,40);3H2,1-2H3/b9-7-,36-23+;
InChIKeyKFULUBXTNFZYHQ-VQBRERHGSA-N
XLogP6.36
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.85
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane with MolForge

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Related Compounds

2-hydroxy-1-(11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 143419347
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
1-[(8S,10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
CID 145221616
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
methyl 2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 21124138
3-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 141161693
acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220841
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide
CID 173483768
(8S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 154825185

Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane?
The IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane (CID 145274203) is [(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane.
What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane?
The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane is C=C(CNC(=O)OC1/C=C\CCCCC1)N/N=C1\C=CC2(C)C(=C1)CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12.CCC.
What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane?
The InChIKey is KFULUBXTNFZYHQ-VQBRERHGSA-N. The full InChI is InChI=1S/C33H47N3O5.C3H8/c1-21(19-34-31(40)41-24-9-7-5-4-6-8-10-24)35-36-23-15-16-32(2)22(17-23)11-12-25-26-13-14-27(29(39)20-37)33(26,3)18-28(38)30(25)32;1-3-2/h7,9,15-17,24-28,30,35,37-38H,1,4-6,8,10-14,18-20H2,2-3H3,(H,34,40);3H2,1-2H3/b9-7-,36-23+;.
What are the key properties of [(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane?
[(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane has a molecular weight of 609.85 g/mol, XLogP of 6.36, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-cyclooct-2-en-1-yl] N-[2-[(2E)-2-[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]prop-2-enyl]carbamate;propane is sourced from PubChem (CID 145274203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).