ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine

C30H49N — CID 153335285

IUPACethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine
SMILESCC.[H]/N=C/C(/C=C\C)=C(\C=C)C1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.[H][H]
InChIInChI=1S/C28H41N.C2H6.H2/c1-6-8-20(18-29)22(7-2)24-11-12-25-23-10-9-21-17-19(3)13-15-27(21,4)26(23)14-16-28(24,25)5;1-2;/h6-9,18-19,23-26,29H,2,10-17H2,1,3-5H3;1-2H3;1H/b8-6-,22-20+,29-18+;;
InChIKeyJQKMVHYLZPOXPC-HKEOTOTRSA-N
MW423.73 g/mol
LogP9.18
Rot. Bonds4

About ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine

ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine (PubChem CID 153335285) has the molecular formula C30H49N and a molecular weight of 423.73 g/mol. Its IUPAC name is ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine.

Molecular Properties

Compound Nameethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine
PubChem CID153335285
Molecular FormulaC30H49N
Molecular Weight423.73 g/mol
Exact Mass423.39
IUPAC Nameethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine
SMILESCC.[H]/N=C/C(/C=C\C)=C(\C=C)C1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.[H][H]
InChIInChI=1S/C28H41N.C2H6.H2/c1-6-8-20(18-29)22(7-2)24-11-12-25-23-10-9-21-17-19(3)13-15-27(21,4)26(23)14-16-28(24,25)5;1-2;/h6-9,18-19,23-26,29H,2,10-17H2,1,3-5H3;1-2H3;1H/b8-6-,22-20+,29-18+;;
InChIKeyJQKMVHYLZPOXPC-HKEOTOTRSA-N
XLogP9.18
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine with MolForge

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Related Compounds

Imino-androst-5-ene
CID 129729962
Estratrienimine
CID 129784438
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 53815562
(2Z)-2-[[(5S,8R,9S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methylidene]pent-4-en-1-imine
CID 88149703
2-[[(5S,8R,9S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methylidene]pent-4-en-1-imine
CID 88149704
N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine
CID 90908706
(13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine
CID 123356375
ethane;13-methyl-6,17-dimethylidene-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 141767724
2-[(3,13-Diethyl-4,10-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl)methyl]-3-methylbut-2-en-1-imine;ethane
CID 143549773
7,13-bis(ethenyl)-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine;2-methylbuta-1,3-diene
CID 143827553
buta-1,3-diene;ethane;13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 143827555
buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 143827558

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine?
The IUPAC name of ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine (CID 153335285) is ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine.
What is the SMILES notation for ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine?
The canonical SMILES for ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine is CC.[H]/N=C/C(/C=C\C)=C(\C=C)C1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.[H][H].
What is the InChIKey of ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine?
The InChIKey is JQKMVHYLZPOXPC-HKEOTOTRSA-N. The full InChI is InChI=1S/C28H41N.C2H6.H2/c1-6-8-20(18-29)22(7-2)24-11-12-25-23-10-9-21-17-19(3)13-15-27(21,4)26(23)14-16-28(24,25)5;1-2;/h6-9,18-19,23-26,29H,2,10-17H2,1,3-5H3;1-2H3;1H/b8-6-,22-20+,29-18+;;.
What are the key properties of ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine?
ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine has a molecular weight of 423.73 g/mol, XLogP of 9.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine is sourced from PubChem (CID 153335285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).