dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate

C33H34O8S2 — CID 101451678

IUPACdimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CCC3=C(CCC4=CCC(S(=O)(=O)c5ccccc5)(S(=O)(=O)c5ccccc5)C[C@@H]43)[C@H]2C1
InChIInChI=1S/C33H34O8S2/c1-40-30(34)32(31(35)41-2)19-23-14-16-27-26(28(23)20-32)15-13-22-17-18-33(21-29(22)27,42(36,37)24-9-5-3-6-10-24)43(38,39)25-11-7-4-8-12-25/h3-12,14,17,28-29H,13,15-16,18-21H2,1-2H3/t28-,29-/m0/s1
InChIKeyBODWRUQUCRBKIG-VMPREFPWSA-N
MW622.76 g/mol
LogP5.13
Rot. Bonds6

About dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate

dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate (PubChem CID 101451678) has the molecular formula C33H34O8S2 and a molecular weight of 622.76 g/mol. Its IUPAC name is dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate.

Molecular Properties

Compound Namedimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate
PubChem CID101451678
Molecular FormulaC33H34O8S2
Molecular Weight622.76 g/mol
Exact Mass622.17
IUPAC Namedimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CCC3=C(CCC4=CCC(S(=O)(=O)c5ccccc5)(S(=O)(=O)c5ccccc5)C[C@@H]43)[C@H]2C1
InChIInChI=1S/C33H34O8S2/c1-40-30(34)32(31(35)41-2)19-23-14-16-27-26(28(23)20-32)15-13-22-17-18-33(21-29(22)27,42(36,37)24-9-5-3-6-10-24)43(38,39)25-11-7-4-8-12-25/h3-12,14,17,28-29H,13,15-16,18-21H2,1-2H3/t28-,29-/m0/s1
InChIKeyBODWRUQUCRBKIG-VMPREFPWSA-N
XLogP5.13
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate
CID 101451662
Dimethyl 4,8-bis(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 101516110
12-O-ethyl 16-O,16-O'-dimethyl (10S,12R,13R)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate
CID 134840809
dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 135061513
dichloromethane;12-O-ethyl 16-O,16-O'-dimethyl (10S,12R,13R,14R)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate;12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate
CID 139039239
dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate
CID 139094588
dimethyl 4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 496738
Methyl 1-[3,3-di(benzenesulfonyl)butyl]-2-oxocyclopentane-1-carboxylate
CID 340316
Dimethyl 3-(2-methoxy-2-oxoethyl)-3-[(4-methylphenyl)sulfonylmethyl]-4-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate
CID 10054223
trimethyl (1S,6aR)-3-(benzenesulfonyl)-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
CID 10454915
cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 10479476

Frequently Asked Questions

What is the IUPAC name of dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate?
The IUPAC name of dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate (CID 101451678) is dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate.
What is the SMILES notation for dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate?
The canonical SMILES for dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CCC3=C(CCC4=CCC(S(=O)(=O)c5ccccc5)(S(=O)(=O)c5ccccc5)C[C@@H]43)[C@H]2C1.
What is the InChIKey of dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate?
The InChIKey is BODWRUQUCRBKIG-VMPREFPWSA-N. The full InChI is InChI=1S/C33H34O8S2/c1-40-30(34)32(31(35)41-2)19-23-14-16-27-26(28(23)20-32)15-13-22-17-18-33(21-29(22)27,42(36,37)24-9-5-3-6-10-24)43(38,39)25-11-7-4-8-12-25/h3-12,14,17,28-29H,13,15-16,18-21H2,1-2H3/t28-,29-/m0/s1.
What are the key properties of dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate?
dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate has a molecular weight of 622.76 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate is sourced from PubChem (CID 101451678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).