[(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane

C24H37BO6 — CID 10113630

IUPAC[(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane
SMILESCOCOc1cc2c(cc1B(OC)OC)C1CC[C@@]3(C)C(CC[C@@H]3OCOC)C1CC2
InChIInChI=1S/C24H37BO6/c1-24-11-10-17-18(20(24)8-9-23(24)31-15-27-3)7-6-16-12-22(30-14-26-2)21(13-19(16)17)25(28-4)29-5/h12-13,17-18,20,23H,6-11,14-15H2,1-5H3/t17?,18?,20?,23-,24-/m0/s1
InChIKeyMCWTTYMQQMTUAE-MGROQWRWSA-N
MW432.37 g/mol
LogP3.50
Rot. Bonds9

About [(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane

[(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane (PubChem CID 10113630) has the molecular formula C24H37BO6 and a molecular weight of 432.37 g/mol. Its IUPAC name is [(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane.

Molecular Properties

Compound Name[(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane
PubChem CID10113630
Molecular FormulaC24H37BO6
Molecular Weight432.37 g/mol
Exact Mass432.27
IUPAC Name[(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane
SMILESCOCOc1cc2c(cc1B(OC)OC)C1CC[C@@]3(C)C(CC[C@@H]3OCOC)C1CC2
InChIInChI=1S/C24H37BO6/c1-24-11-10-17-18(20(24)8-9-23(24)31-15-27-3)7-6-16-12-22(30-14-26-2)21(13-19(16)17)25(28-4)29-5/h12-13,17-18,20,23H,6-11,14-15H2,1-5H3/t17?,18?,20?,23-,24-/m0/s1
InChIKeyMCWTTYMQQMTUAE-MGROQWRWSA-N
XLogP3.50
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane with MolForge

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Related Compounds

(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 131700393
(8R,9S,13S,14S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 102513792
(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 131700391
(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane
CID 66795793
[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22852749
[(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate
CID 165351097
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11415389
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
(8R,9S,13S,14S,17S)-3,17-bis(ethoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 171379467
(13S,17S)-2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;(13S)-2-ethyl-3-(methoxymethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 158125031
[2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine
CID 66960120
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene
CID 101175565

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane?
The IUPAC name of [(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane (CID 10113630) is [(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane.
What is the SMILES notation for [(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane?
The canonical SMILES for [(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane is COCOc1cc2c(cc1B(OC)OC)C1CC[C@@]3(C)C(CC[C@@H]3OCOC)C1CC2.
What is the InChIKey of [(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane?
The InChIKey is MCWTTYMQQMTUAE-MGROQWRWSA-N. The full InChI is InChI=1S/C24H37BO6/c1-24-11-10-17-18(20(24)8-9-23(24)31-15-27-3)7-6-16-12-22(30-14-26-2)21(13-19(16)17)25(28-4)29-5/h12-13,17-18,20,23H,6-11,14-15H2,1-5H3/t17?,18?,20?,23-,24-/m0/s1.
What are the key properties of [(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane?
[(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane has a molecular weight of 432.37 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane is sourced from PubChem (CID 10113630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).