(S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol

C29H22OS2 — CID 101186923

IUPAC(S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol
SMILESCC1([C@@H](O)c2ccccc2)Sc2ccc3ccccc3c2-c2c(ccc3ccccc23)S1
InChIInChI=1S/C29H22OS2/c1-29(28(30)21-11-3-2-4-12-21)31-24-17-15-19-9-5-7-13-22(19)26(24)27-23-14-8-6-10-20(23)16-18-25(27)32-29/h2-18,28,30H,1H3/t28-/m0/s1
InChIKeyQXAIGQOKCZXRKH-NDEPHWFRSA-N
MW450.63 g/mol
LogP8.31
Rot. Bonds2

About (S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol

(S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol (PubChem CID 101186923) has the molecular formula C29H22OS2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol.

Molecular Properties

Compound Name(S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol
PubChem CID101186923
Molecular FormulaC29H22OS2
Molecular Weight450.63 g/mol
Exact Mass450.11
IUPAC Name(S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol
SMILESCC1([C@@H](O)c2ccccc2)Sc2ccc3ccccc3c2-c2c(ccc3ccccc23)S1
InChIInChI=1S/C29H22OS2/c1-29(28(30)21-11-3-2-4-12-21)31-24-17-15-19-9-5-7-13-22(19)26(24)27-23-14-8-6-10-20(23)16-18-25(27)32-29/h2-18,28,30H,1H3/t28-/m0/s1
InChIKeyQXAIGQOKCZXRKH-NDEPHWFRSA-N
XLogP8.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol with MolForge

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Related Compounds

(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol
CID 11049683
1-[2-[(R)-hydroxy(phenyl)methyl]naphthalen-1-yl]naphthalen-2-ol
CID 56925391
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);hexakis(propan-2-ol);titanium
CID 134903058
12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
CID 135082637
bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);bis(propan-2-ol);titanium;hydrate
CID 11764266
12,12,14,14-tetramethyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 11792273
12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070
(1R,2S)-1-naphthalen-1-yl-2-phenylpropan-1-ol
CID 11161331
1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol
CID 101363533
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
1-(2-aminonaphthalen-1-yl)naphthalen-2-amine;hydrochloride
CID 139641730
1-phenylpropan-1-ol;hydrate
CID 156782934

Frequently Asked Questions

What is the IUPAC name of (S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol?
The IUPAC name of (S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol (CID 101186923) is (S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol.
What is the SMILES notation for (S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol?
The canonical SMILES for (S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol is CC1([C@@H](O)c2ccccc2)Sc2ccc3ccccc3c2-c2c(ccc3ccccc23)S1.
What is the InChIKey of (S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol?
The InChIKey is QXAIGQOKCZXRKH-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H22OS2/c1-29(28(30)21-11-3-2-4-12-21)31-24-17-15-19-9-5-7-13-22(19)26(24)27-23-14-8-6-10-20(23)16-18-25(27)32-29/h2-18,28,30H,1H3/t28-/m0/s1.
What are the key properties of (S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol?
(S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol has a molecular weight of 450.63 g/mol, XLogP of 8.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(13-methyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-phenylmethanol is sourced from PubChem (CID 101186923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).