(10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate

C28H43NO4 — CID 162818737

IUPAC(10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate
SMILESCC1CCC2N(C1)CC1C3CC4C(CC=C5CC(OC=O)CCC54C)C3CC(O)C1C2(C)O
InChIInChI=1S/C28H43NO4/c1-16-4-7-25-28(3,32)26-22(14-29(25)13-16)20-11-23-19(21(20)12-24(26)31)6-5-17-10-18(33-15-30)8-9-27(17,23)2/h5,15-16,18-26,31-32H,4,6-14H2,1-3H3
InChIKeyVNWXSCOWIQXPES-UHFFFAOYSA-N
MW457.66 g/mol
LogP3.78
Rot. Bonds2

About (10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate

(10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate (PubChem CID 162818737) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is (10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate.

Molecular Properties

Compound Name(10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate
PubChem CID162818737
Molecular FormulaC28H43NO4
Molecular Weight457.66 g/mol
Exact Mass457.32
IUPAC Name(10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate
SMILESCC1CCC2N(C1)CC1C3CC4C(CC=C5CC(OC=O)CCC54C)C3CC(O)C1C2(C)O
InChIInChI=1S/C28H43NO4/c1-16-4-7-25-28(3,32)26-22(14-29(25)13-16)20-11-23-19(21(20)12-24(26)31)6-5-17-10-18(33-15-30)8-9-27(17,23)2/h5,15-16,18-26,31-32H,4,6-14H2,1-3H3
InChIKeyVNWXSCOWIQXPES-UHFFFAOYSA-N
XLogP3.78
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol
CID 162940928
(1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol
CID 162928076
(1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol
CID 162976863
10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one
CID 162911435
[(1R,2S,6S,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
CID 14240932
[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 141473082
[(3S,8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 154361690
[(3R,8R,9R,10R,13R,14R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867666
(1S,2R,6R,9R,10R,11S,14R,15R,18R,20R,23S,24R)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 154827818
(1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 98481046
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 172677835

Frequently Asked Questions

What is the IUPAC name of (10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate?
The IUPAC name of (10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate (CID 162818737) is (10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate.
What is the SMILES notation for (10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate?
The canonical SMILES for (10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate is CC1CCC2N(C1)CC1C3CC4C(CC=C5CC(OC=O)CCC54C)C3CC(O)C1C2(C)O.
What is the InChIKey of (10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate?
The InChIKey is VNWXSCOWIQXPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO4/c1-16-4-7-25-28(3,32)26-22(14-29(25)13-16)20-11-23-19(21(20)12-24(26)31)6-5-17-10-18(33-15-30)8-9-27(17,23)2/h5,15-16,18-26,31-32H,4,6-14H2,1-3H3.
What are the key properties of (10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate?
(10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate has a molecular weight of 457.66 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate is sourced from PubChem (CID 162818737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).