(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C40H54N2O3 — CID 172984355

IUPAC(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=C1C=C(CCCCCO/N=C2/CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2cc3c4c(c2O1)CCCN4CCC3
InChIInChI=1S/C40H54N2O3/c1-26-23-27(33-24-28-10-7-20-42-21-8-11-32(37(28)42)38(33)45-26)9-5-4-6-22-44-41-36-15-14-34-31-13-12-29-25-30(43)16-18-39(29,2)35(31)17-19-40(34,36)3/h23-24,29,31,34-35H,1,4-22,25H2,2-3H3/b41-36-/t29-,31-,34-,35-,39-,40-/m0/s1
InChIKeyIISAXXAWIIDCFH-FHIYIEFKSA-N
MW610.88 g/mol
LogP9.22
Rot. Bonds7

About (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 172984355) has the molecular formula C40H54N2O3 and a molecular weight of 610.88 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID172984355
Molecular FormulaC40H54N2O3
Molecular Weight610.88 g/mol
Exact Mass610.41
IUPAC Name(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=C1C=C(CCCCCO/N=C2/CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2cc3c4c(c2O1)CCCN4CCC3
InChIInChI=1S/C40H54N2O3/c1-26-23-27(33-24-28-10-7-20-42-21-8-11-32(37(28)42)38(33)45-26)9-5-4-6-22-44-41-36-15-14-34-31-13-12-29-25-30(43)16-18-39(29,2)35(31)17-19-40(34,36)3/h23-24,29,31,34-35H,1,4-22,25H2,2-3H3/b41-36-/t29-,31-,34-,35-,39-,40-/m0/s1
InChIKeyIISAXXAWIIDCFH-FHIYIEFKSA-N
XLogP9.22
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172984383
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 172947651
2-[(E)-[(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]oxyacetic acid
CID 177124202
(5S,8R,9S,10S,13S,14S)-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154341751
2-[[(5S,10S,13S,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]-N-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]acetamide
CID 163206706
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
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
(5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 140688075
(10S,13S)-10,13-dimethyl-3-[2-(2-methyl-1,3-oxazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123146700
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 172984355) is (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C=C1C=C(CCCCCO/N=C2/CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2cc3c4c(c2O1)CCCN4CCC3.
What is the InChIKey of (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is IISAXXAWIIDCFH-FHIYIEFKSA-N. The full InChI is InChI=1S/C40H54N2O3/c1-26-23-27(33-24-28-10-7-20-42-21-8-11-32(37(28)42)38(33)45-26)9-5-4-6-22-44-41-36-15-14-34-31-13-12-29-25-30(43)16-18-39(29,2)35(31)17-19-40(34,36)3/h23-24,29,31,34-35H,1,4-22,25H2,2-3H3/b41-36-/t29-,31-,34-,35-,39-,40-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 610.88 g/mol, XLogP of 9.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 172984355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).