CID 11874533

C28H48N2O2+2 — CID 11874533

IUPAC—
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@]5(C[NH+](C)C6(CC[NH+](C)CC6)O5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H46N2O2/c1-25-11-8-21(31-5)18-20(25)6-7-22-23(25)9-12-26(2)24(22)10-13-27(26)19-30(4)28(32-27)14-16-29(3)17-15-28/h6,21-24H,7-19H2,1-5H3/p+2/t21-,22+,23-,24+,25-,26-,27-/m0/s1
InChIKeyYKZPJVAZIXEHHB-UBFNPNKOSA-P
MW444.70 g/mol
LogP2.25
Rot. Bonds1

About CID 11874533

CID 11874533 (PubChem CID 11874533) has the molecular formula C28H48N2O2+2 and a molecular weight of 444.70 g/mol.

Molecular Properties

Compound NameCID 11874533
PubChem CID11874533
Molecular FormulaC28H48N2O2+2
Molecular Weight444.70 g/mol
Exact Mass444.37
IUPAC Name—
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@]5(C[NH+](C)C6(CC[NH+](C)CC6)O5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H46N2O2/c1-25-11-8-21(31-5)18-20(25)6-7-22-23(25)9-12-26(2)24(22)10-13-27(26)19-30(4)28(32-27)14-16-29(3)17-15-28/h6,21-24H,7-19H2,1-5H3/p+2/t21-,22+,23-,24+,25-,26-,27-/m0/s1
InChIKeyYKZPJVAZIXEHHB-UBFNPNKOSA-P
XLogP2.25
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,8R,9S,10R,13S,14R,17R)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11872545
(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 167070341
(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxetane]
CID 130231281
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(8S,9S,10R,13R,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 154102223
(8S,10aR,12aS)-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 58240606
(E,3R,8R,9S,10R,13S,14S)-N,3-dimethoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine
CID 91741629
trimethyl-[[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 22214247
(3S,8S,9S,10R,13R,14S,16R)-3-methoxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ol
CID 99575390
17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 3580302
(3S,8S,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 162930706

Frequently Asked Questions

What is the IUPAC name of CID 11874533?
The IUPAC name of CID 11874533 (CID 11874533) is not available.
What is the SMILES notation for CID 11874533?
The canonical SMILES for CID 11874533 is CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@]5(C[NH+](C)C6(CC[NH+](C)CC6)O5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of CID 11874533?
The InChIKey is YKZPJVAZIXEHHB-UBFNPNKOSA-P. The full InChI is InChI=1S/C28H46N2O2/c1-25-11-8-21(31-5)18-20(25)6-7-22-23(25)9-12-26(2)24(22)10-13-27(26)19-30(4)28(32-27)14-16-29(3)17-15-28/h6,21-24H,7-19H2,1-5H3/p+2/t21-,22+,23-,24+,25-,26-,27-/m0/s1.
What are the key properties of CID 11874533?
CID 11874533 has a molecular weight of 444.70 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11874533 is sourced from PubChem (CID 11874533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).